REPOSITORY ABOUT GUIDELINES CITING BLOG

10967/183 - QDB Compounds

QsarDB Repository

Roy, P. P.; Kovarich, S.; Gramatica, P. QSAR model reproducibility and applicability: A case study of rate constants of hydroxyl radical reaction models applied to polybrominated diphenyl ethers and (benzo-)triazoles. Journal of Computational Chemistry 2011, 32, 2386–2396.

460 compounds | Property pk(OH): Degradation by OH radicals as -logk(OH) [log(s/cm3)] i

ID Name pk(OH) Details
1 formaldehyde 10.82 View
2 1,2-propanediol i 10.92 View
3 diethyl ether 10.87 View
4 monomethylhydrazine 10.19 View
5 aniline 9.93 View
6 ethanol 11.52 View
7 formic acid 12.5 View
8 acetic acid 12.22 View
9 methanol 12.03 View
10 2-propanol 11.26 View
11 2-propanone 12.2 View
12 trichloromethane 13 View
13 1-propanol 11.27 View
14 1-butanol 11.08 View
15 1-pentanol 10.97 View
16 benzene 11.91 View
17 1,1,1-trichloroethane 13.8 View
18 bromomethane 13.46 View
19 ethane 12.59 View
20 ethene 11.11 View
21 ethyne 12.06 View
22 chloromethane 13.36 View
23 methylamine 10.66 View
24 hydrogen cyanide 13.52 View
25 methanethiol 10.47 View
26 1-bromoethane 12.46 View
27 propane 11.94 View
28 1-propyne 11.21 View
29 1-chloroethane 12.41 View
30 1-chloroethene 11.18 View
31 1-fluoroethene 11.26 View
32 ethylamine 10.56 View
33 acetaldehyde 10.82 View
34 ethanethiol 10.33 View
35 dichloromethane 12.84 View
36 difluoromethane 13.93 View
37 dimethyl sulfide 11.37 View
38 cyclopropane 11.21 View
39 epoxyethane 13.1 View
40 2-methylpropane 11.63 View
41 2-chloropropane 12.37 View
42 2-propanethiol 10.37 View
43 1,1-dichloroethane 12.59 View
44 1,1-dichloroethene 10.84 View
45 acetyl chloride 13.17 View
46 1,1-difluoroethane 13.43 View
47 1,1-difluoroethene 11.7 View
48 dichloro-fluoromethane 13.54 View
49 chloro-difluoromethane 14.32 View
50 trifluoromethane 15.7 View
51 trimethyl-amine 10.22 View
52 1,2-epoxypropane 12.31 View
53 2-methyl-2-propanol 11.97 View
54 2-methyl-2-propanethiol 10.47 View
55 1-chloro-1,1-difluoroethane 14.33 View
56 2,2-dimethylbutane 11.58 View
57 1-chloro-2,2,2-trifluoroethane 13.98 View
58 t-butyl hydroperoxide 11.52 View
59 3,3-dimethyl-2-butanone 11.92 View
60 2,2-dimethoxypropane 11.41 View
61 triethyl phosphate 10.26 View
62 2-methylbutane 11.41 View
63 2-methyl-1,3-butadiene 10 View
64 2-methyl-1-propanal 10.54 View
65 methacrolein 10.53 View
66 1,2-dichloropropane 12.36 View
67 2-butanone 11.94 View
68 methyl vinyl ketone 10.71 View
69 methylglyoxal 10.76 View
70 1,1,2-trichloroethane 12.5 View
71 1,1,2-trichloroethene 11.63 View
72 propionic acid 11.8 View
73 methyl acetate 12.77 View
74 nitroethane i 12.82 View
75 2,3-dimethylbutane 11.21 View
76 isobutyric acid 11.7 View
77 1,1,2,2-tetrachloroethane 12.6 View
78 camphene 10.27 View
79 alpha-pinene 10.26 View
80 acenaphthene 9.99 View
81 phenanthrene 10.47 View
82 1-nitronaphthalene i 11.27 View
83 fluorene 10.89 View
84 o-nitrotoluene i 12.16 View
85 o-nitrophenol i 12.05 View
86 1-methylnaphthalene 10.28 View
87 naphthalene 10.67 View
88 2-methylnaphthalene 10.28 View
89 biphenyl 11.08 View
90 1,2-dimethylbenzene 10.91 View
91 o-cresol 10.37 View
92 o-dichlorobenzene 12.38 View
93 1,2,4-trimethylbenzene 10.49 View
94 3,4-dimethylphenol 10.09 View
95 toluene-2,4-diamine 9.72 View
96 2,5-dimethylphenol 10.1 View
97 3-methylpentane 11.25 View
98 1,2,3-trichloropropane 12.37 View
99 3-pentanone 11.68 View
100 cyclopentanol 10.97 View
101 t-butylbenzene 11.34 View
102 benzotrifluoride 12.34 View
103 4-chlorobenzotrifluoride 12.62 View
104 isopropylbenzene 11.23 View
105 alpha-methylstyrene 10.23 View
106 acetophenone 11.56 View
107 nitrobenzene i 12.8 View
108 m-nitrotoluene i 12.02 View
109 p-menthane 11.18 View
110 alpha-phellandrene 9.5 View
111 gamma-terpinene 9.75 View
112 alpha-terpinene 9.44 View
113 4-methylisopropylbenzene i 10.82 View
114 2-diethylaminoethanol i 10.1 View
115 ethylbenzene 11.1 View
116 phenylethene 10.24 View
117 benzyl chloride 11.55 View
118 benzonitrile 12.48 View
119 benzyl alcohol 10.64 View
120 benzaldehyde 10.93 View
121 methoxybenzene 10.71 View
122 propylbenzene 11.22 View
123 ethyl propionate 11.78 View
124 2-butyl acetate 11.27 View
125 ethyl butyrate 11.31 View
126 propyl butyrate 11.13 View
127 2,4-dimethylphenol 10.15 View
128 propyl propionate 11.4 View
129 1,4-dimethylbenzene 10.89 View
130 p-cresol 10.32 View
131 p-dichlorobenzene 12.5 View
132 p-chloroaniline 10.08 View
133 1,2-epoxybutane 11.68 View
134 1-chloro-2,3-epoxypropane 12.36 View
135 1,2-dibromoethane 12.6 View
136 n-butane 11.6 View
137 1-butene 10.5 View
138 1,3-butadiene 10.17 View
139 1-butyne 11.09 View
140 acrolein 10.72 View
141 propanethiol 10.34 View
142 3-chloro-1-propene 10.77 View
143 1,2-dichloroethane 12.66 View
144 2-chloroethanol 11.85 View
145 propionitrile 12.71 View
146 acrylonitrile 11.32 View
147 1,2-ethanediol 11.11 View
148 glyoxal 10.85 View
149 methoxyethene 10.48 View
150 methyl formate 12.64 View
151 2-methylpentane 11.25 View
152 2-pentanone 11.3 View
153 butyric acid 11.62 View
154 2-(dimethyl-amino)-ethanol 10.33 View
155 1-nitropropane i 12.47 View
156 2,4-dimethylpentane 11.29 View
157 4-methyl-2-pentanone 10.85 View
158 4-methyl-2-pentanol 12.15 View
159 isopropyl acetate 11.51 View
160 1,3-dimethylbenzene 10.64 View
161 m-cresol 10.17 View
162 1,3,5-trimethylbenzene 10.24 View
163 3,5-dimethylphenol 9.95 View
164 2,6-dimethyl-4-heptanone 10.56 View
165 bromobenzene 12.16 View
166 methylcyclohexane 10.98 View
167 methylbenzene 11.21 View
168 chlorobenzene 12.17 View
169 cyclohexanone 11.19 View
170 phenol 10.59 View
171 thiophenol 10.95 View
172 1-propyl acetate 11.46 View
173 n-pentane 11.39 View
174 1-pentene 10.5 View
175 butanethiol 10.36 View
176 2-methoxyethanol 10.9 View
177 ethyl formate 11.99 View
178 ethyl nitrite 11.75 View
179 pyrrole i 10 View
180 tetrahydrofuran 10.79 View
181 furan 10.39 View
182 tetrahydrothiophene 10.7 View
183 thiophene 11.02 View
184 2,5-hexanedione 11.15 View
185 isobutyl acetate 11.27 View
186 2-heptanone 11.06 View
187 n-hexane 11.26 View
188 1-pentanal 10.56 View
189 propyl formate 11.62 View
190 2-ethoxyethanol 10.92 View
191 cyclohexane 11.13 View
192 cyclohexene 10.17 View
193 pyridine 12.31 View
194 1,3,5-trioxane 11.17 View
195 2-octanone 10.96 View
196 2-ethoxyethyl acetate 10.89 View
197 1-hexanol 10.91 View
198 pentane-1,5-dial 10.6 View
199 3-ethoxy-1-propanol 10.66 View
200 dipropyl ether 10.78 View
201 2-hydroxyethyl ether 10.52 View
202 dipropyl sulfide 10.7 View
203 n-octane 11.05 View
204 1-heptanol 10.87 View
205 2-butoxyethanol 10.85 View
206 n-nonane 11.98 View
207 2-methoxyethyl ether 10.76 View
208 2-ethoxyethyl ether 10.57 View
209 n-dodecane 10.86 View
210 1-propene 10.56 View
211 dimethyl ether 11.46 View
212 2-methyl-1-propene 10.26 View
213 hydroxyacetone 11.52 View
214 tetralin 10.47 View
215 anthracene 10.1 View
216 1,2,4-trichlorobenzene 12.27 View
217 2,4-dichlorophenol 11.98 View
218 cyclopentanone 11.53 View
219 bicyclo[2.2.1]hepta-2,5-diene 9.92 View
220 N,N-dimethyl-aniline 9.83 View
221 myrcene 9.67 View
222 propionaldehyde 10.71 View
223 2,4-pentanedione i 11.94 View
224 butanal 10.6 View
225 crotonaldehyde i 10.44 View
226 butyl acetate 11.37 View
227 1,4-dioxane 10.96 View
228 n-decane 11.95 View
229 dimethyl-amine 10.18 View
230 2-amino-2-methyl-1-propanol 10.55 View
231 2,2-diethoxypropane 10.93 View
232 1,1,2,2-tetrachloroethene 12.77 View
233 beta-pinene 10.1 View
234 1,4-naphthoquinone i 11.51 View
235 limonene 9.77 View
236 glycolaldehyde 11 View
237 ethyl acetate 11.77 View
238 1,3-dichloropropane 12.22 View
239 cyclopentene 10.17 View
240 tetrahydropyran 10.86 View
241 n-heptane 11.14 View
242 dibutyl ether 10.56 View
243 aziridine 11.22 View
244 O,O,O-trimethyl phosphorothioate 10.16 View
245 O,O,S-trimethyl phosphorothioate 11.03 View
246 cis-1,2-dichloroethene 11.62 View
247 trans-1,2-dichloroethene 11.75 View
248 acenaphthylene 9.96 View
249 2,3-benzofuran 10.43 View
250 bicyclo[2.2.1]heptane 11.26 View
251 bicyclo[2.2.2]octane 10.83 View
252 adamantane i 10.64 View
253 cyclobutane 11.92 View
254 cyclopentane 11.28 View
255 imidazole i 10.45 View
256 oxazole 11.01 View
257 thiazole i 11.85 View
258 1,3,5-triazine 12.84 View
259 cycloheptane 10.93 View
260 cyclooctane 10.86 View
261 hydrazine 10.19 View
262 1,1-dichloro-2,2,2-trifluoroethane 13.44 View
263 diethyl sulfide 10.84 View
264 1-fluoroethane 12.64 View
265 1,1,1,2,2-pentafluoroethane 14.6 View
266 1,1,2,2-tetrafluoroethane 14.28 View
267 hexafluorobenzene 12.79 View
268 1,1,1-trifluoroethane 14.77 View
269 1,1,2-trifluoroethane 13.74 View
270 methyl trifluoroacetate 13.28 View
271 1,3-butadiyne 10.8 View
272 cyanogen 13.71 View
273 fluorobenzene 12.27 View
274 diethoxymethane 10.78 View
275 propadiene 11.01 View
276 ketene 10.76 View
277 2,2-dimethylpropane 12.06 View
278 2,2,3-trimethylbutane 11.28 View
279 cis-bicyclo[4.4.0]decane 10.7 View
280 trans-bicyclo[4.4.0]decane 10.69 View
281 1,4-benzodioxan 10.6 View
282 indane 11.04 View
283 2,3-dihydrobenzofuran 10.44 View
284 bicyclo[2.2.1]hept-2-ene 10.31 View
285 2-butyne 10.53 View
286 1,3-dioxane 11.04 View
287 trimethyl phosphate 11.13 View
288 2-methyl-2-butene 10.06 View
289 2-methyl-1-propanethiol 10.38 View
290 2-butanethiol 10.4 View
291 2,3-dimethyl-1,3-butadiene 9.91 View
292 1,2,3-trimethylbenzene 10.49 View
293 2,3-dimethyl phenol 10.1 View
294 1-chloropropane 12.1 View
295 2-methyl-2-propyl nitrite 11.85 View
296 2,2,4-trimethylpentane 11.45 View
297 3-methyl-1-butanethiol 10.28 View
298 m-dichlorobenzene 12.14 View
299 2-methyl-1-propyl nitrite 11.27 View
300 2-methylpropyl nitrate i 12.17 View
301 propyl nitrite 11.62 View
302 butyl nitrite 11.28 View
303 1,3,5-cycloheptatriene 10.01 View
304 methyl propionate 12.57 View
305 beta-phellandrene 9.78 View
306 1,1-dibromoethane 12.6 View
307 3,3-dimethyl-1-butene 10.55 View
308 3-methyl-1-butene 10.49 View
309 2-methyl-1-butene 10.22 View
310 2,3-dimethyl-2-butene 9.96 View
311 2-methyl-3-pentanone 10.83 View
312 2,3,4-trimethylpentane 11.16 View
313 2,4-dimethyl-3-pentanone 11.27 View
314 1,4-dimethylnaphthalene 11.24 View
315 2,3-dichlorophenol 11.78 View
316 2,6-dimethylphenol 10.18 View
317 2,3-dimethylnaphthalene 10.12 View
318 2-nitronaphthalene i 11.25 View
319 3-pentanol 10.91 View
320 terpinolene 9.65 View
321 3-hexanone 11.16 View
322 cis-2-butene 10.26 View
323 1,2-butadiene 10.58 View
324 3-methyl-1-butanal 10.54 View
325 1-methylcyclohexene 10.03 View
326 iodobenzene 12.03 View
327 2-hexanone 11.04 View
328 1,4-pentadiene 10.27 View
329 1,2-pentadiene 10.45 View
330 1-hexene 10.43 View
331 1,5-hexadiene 10.21 View
332 trans-1,3-hexadiene i 9.95 View
333 1,3-cyclohexadiene 9.79 View
334 1-heptene 10.39 View
335 butyl formate 11.51 View
336 oxepane 10.81 View
337 fluoromethane 13.8 View
338 1-bromoethene 11.17 View
339 chlorofluoromethane 13.38 View
340 2,2-dichloropropane 13.1 View
341 2,2,3,3-tetramethylbutane 11.98 View
342 3-methyl-1,2-butadiene 10.25 View
343 dimethylketene 9.97 View
344 methyl nitrate i 13.47 View
345 3-methyl-2-butanol 10.92 View
346 1-ethyl-2-methylbenzene 10.92 View
347 1-ethyl-3-methylbenzene 10.77 View
348 N,N'-diphenyl-methylenediamine 10.52 View
349 1-ethyl-4-methylbenzene 10.95 View
350 methyl butyrate 11.52 View
351 trans-2-butene i 10.23 View
352 1,2-difluoroethane 12.95 View
353 ethyl methyl sulfide 11.07 View
354 dimethyl disulfide 9.7 View
355 2-methyl-2-pentene 10.04 View
356 ethyl nitrate i 12.31 View
357 2-hexanol 10.92 View
358 1-nitrobutane i 11.81 View
359 n-propyl nitrate i 12.14 View
360 1-pentyne 10.95 View
361 cis-2-pentene 10.18 View
362 2,5-dimethyl-1,5-hexadiene 9.92 View
363 1-nitropentane i 11.48 View
364 methyl-butyl-ether 10.79 View
365 1,4-cyclohexadiene 10 View
366 iso-butyl ether 10.59 View
367 ethyl butyl ether 10.64 View
368 cycloheptene 10.13 View
369 n-tridecane 11.81 View
370 2,2-dimethyl-1-propanal 10.65 View
371 ethyl tert-butyl ether 11.09 View
372 trans-2-pentene 10.18 View
373 trans-4-methyl-2-pentene i 10.22 View
374 trans-4,4-dimethyl-2-pentene i 10.26 View
375 1-hexyne 10.9 View
376 2-decanone 10.88 View
377 dipentyl ether 10.46 View
378 bicyclo[3.3.0]octane 10.96 View
379 2-methyl-1-pentene 10.2 View
380 2-methyl-1,4-pentadiene 10.1 View
381 2,5-dimethyl-2,4-hexadiene i 9.68 View
382 1,1,1,2-tetrafluoroethane 14.05 View
383 trans-3-hexene-2,5-dione 10.28 View
384 trans-1,3,5-hexatriene 9.96 View
385 2-nonanone 10.91 View
386 trans-beta-methylstyrene i 10.23 View
387 sec-butyl nitrite 11.22 View
388 2,2-dimethylpropyl nitrate i 12.07 View
389 4-methyl-1,3-pentadiene 9.88 View
390 n-butyl nitrate i 11.85 View
391 3-methylfuran i 10.03 View
392 bicyclo[2.2.2]oct-2-ene 10.39 View
393 tert-amyl methyl ether 11.1 View
394 2,3,5-trimethylhexane 11.1 View
395 n-undecane 11.88 View
396 4-methyl-1,3-dioxane 10.95 View
397 cyclobutanone 12.06 View
398 cis-1,3-pentadiene 10 View
399 tert-butyl methyl ether 11.55 View
400 1,2-dichloro-1,1-difluoroethane 13.72 View
401 2-propyl nitrate i 12.75 View
402 1,4-dichloronaphthalene 11.24 View
403 2-(chloromethyl)-3-chloro-1-propene 10.48 View
404 2-methyl-1-butanethiol 10.27 View
405 trans-1,3-Pentadiene 10 View
406 o-chlorobiphenyl 11.55 View
407 m-chlorobiphenyl 11.28 View
408 p-chlorobiphenyl 11.41 View
409 cyclohexyl nitrate i 11.48 View
410 4-methyloctane 11.01 View
411 dihydromyrcene i 10.22 View
412 3-methoxy-1-butanol 10.63 View
413 cis-1,3,5-hexatriene 9.96 View
414 1-chloro-1,2,2,2-tetrafluoroethane 13.91 View
415 O,O,S-trimethyl phosphorodithioate 10.25 View
416 methyl hydroperoxide 11.42 View
417 1,1,3-trimethylcyclohexane 11.06 View
418 2-methyloctane 11 View
419 trans-bicyclo[4.3.0]nonane 10.75 View
420 cis-beta-ocimene 9.98 View
421 isopropyl-cyclopropane 11.55 View
422 diethyl-hydroxylamine 10 View
423 trans-beta-ocimene i 9.6 View
424 2-methyl-1,5-hexadiene 10.02 View
425 1,3-cycloheptadiene 9.86 View
426 dimethyl-nitramine i 11.42 View
427 3-methyl-1,3-pentadiene 9.87 View
428 cis-bicyclo[4.3.0]nonane 10.76 View
429 trans-trans-2,4-hexadiene i 9.87 View
430 methoxyacetone 11.17 View
431 tricyclo[5.2.1.0(2,6)]decane i 10.95 View
432 methylketene 10.16 View
433 2-pentanol i 10.93 View
434 trans-1,4-hexadiene i 10.04 View
435 1,2-dimethoxypropane i 10.85 View
436 cis-1,3-dichloropropene i 11.08 View
437 trans-1,3-dichloropropene 10.85 View
438 2,3-dimethyl-2-pentene 10.01 View
439 3-carene i 10.06 View
440 beta-ocimene i 9.6 View
441 1,1,3-trimethoxypropane 10.72 View
442 trans-2-heptene i 10.17 View
443 trans-4-octene i 10.16 View
444 cis-3-hexene-2,5-dione 10.2 View
445 ethylketene 9.93 View
446 2-pentyl nitrate i 11.73 View
447 2-hexyl nitrate i 11.5 View
448 O,S,S-trimethyl phosphorodithioate 11.02 View
449 1,1-dimethoxyethane 11.05 View
450 dimethylstyrene i 10.48 View
451 N-nitrosodimethylamine i 11.6 View
452 3-pentyl nitrate i 11.95 View
453 3-hexyl nitrate i 11.57 View
454 3-heptyl nitrate i 11.43 View
455 3-octyl nitrate i 11.41 View
456 3,7-dimethyl-1,6-octadiene i 9.74 View
457 propylpentafluorobenzene i 11.52 View
458 3-methyl-2-butyl nitrate i 11.76 View
459 2-methyl-2-pentyl nitrate i 11.77 View
460 3-methyl-2-pentyl nitrate i 11.52 View

Bibliography

  1. Roy, P. P.; Kovarich, S.; Gramatica, P. QSAR model reproducibility and applicability: A case study of rate constants of hydroxyl radical reaction models applied to polybrominated diphenyl ethers and (benzo-)triazoles. Journal of Computational Chemistry 2011, 32, 2386–2396. http://dx.doi.org/10.1002/jcc.21820

  2. Atkinson, R. Kinetics and mechanisms of the gas-phase reactions of the hydroxyl radical with organic compounds. Journal of Physical and Chemical Reference Data 1989, Monograph 1, 1-246.