Gramatica, P.; Pilutti, P.; Papa, E. Predicting the NO3 radical tropospheric degradability of organic pollutants by theoretical molecular descriptors. Atmos. Environ. 2003, 37, 3115–3124.

114 compounds | Property pkNO3: Degradation by NO3 radicals as -logkNO3 [-log(cm3/(s.{molecule}))]

ID	Name	pkNO3	Details
1	Formaldehyde	15.23	View
2	Methanol	15.68	View
3	2-Propanol	14.64	View
4	Ethane	17.1	View
5	Ethene	15.91	View
6	Ethyne	16.29	View
7	Chloromethane	16.51	View
8	Methanethiol	12	View
9	1-Propyne	15.76	View
10	1-Chloroethene	15.37	View
11	Acetaldehyde	14.61	View
12	Ethanethiol	11.92	View
13	Dichloromethane	17.3	View
14	Dimethyl sulfide	12	View
15	2-Methylpropane	16.01	View
16	1,1-Dichloroethene	14.91	View
17	2-Methylbutane	15.8	View
18	2-Methyl-1,3-butadiene	12.23	View
19	1,1,2-Trichloroethene	15.55	View
20	2,3-Dimethylbutane	15.39	View
21	Camphene	12.18	View
22	α-Pinene	11.24	View
23	β-Caryophyllene	10.72	View
24	1,2-Dimethylbenzene	15.42	View
25	1,2,4-Trimethylbenzene	14.74	View
26	3-Methylpentane	15.69	View
27	α-Phellandrene	10.07	View
28	γ-Terpinene	10.53	View
29	α-Terpinene	9.74	View
30	1-Isopropyl-4-methylbenzene	15	View
31	Methoxybenzene	15.68	View
32	1,3,5-Trimethylbenzene	15.1	View
33	Ethyl propionate	16.46	View
34	1,4-Dimethylbenzene	15.34	View
35	n-Butane	16.18	View
36	1-Butene	13.91	View
37	1,3-Butadiene	13.01	View
38	1-Butyne	15.34	View
39	Acrolein	14.96	View
40	3-Chloro-1-propene	15.27	View
41	Methyl formate	17.52	View
42	2-Methylpentane	15.69	View
43	2,4-Dimethylpentane	15.84	View
44	1,3-Dimethylbenzene	15.63	View
45	1,3,5-Trimethylbenzene	15.1	View
46	Methylbenzene	16.18	View
47	1-Propylacetate	16.3	View
48	n-Pentane	16.09	View
49	Ethyl formate	16.7	View
50	Pyrrole	10.34	View
51	Tetrahydrofuran	14.31	View
52	Furan	11.84	View
53	Thiophene	13.41	View
54	n-Hexane	15.98	View
55	Propyl formate	16.27	View
56	Cyclohexane	15.87	View
57	Cyclohexene	12.28	View
58	Pyridine	15.82	View
59	n-Octane	15.74	View
60	n-Nonane	15.62	View
61	1-Propene	14.13	View
62	Dimethyl ether	14.52	View
63	2-Methyl-1-propene	12.5	View
64	Tetralin	14.06	View
65	Bicyclo(2,2,1)-2,5-heptadiene	11.99	View
66	N,N-Dimethylaniline	15.7	View
67	Myrcene	10.98	View
68	Crotonaldehyde	14.29	View
69	n-Decane	15.59	View
70	β-Pinene	11.63	View
71	Ethyl acetate	16.85	View
72	Cyclopentene	12.33	View
73	n-Heptane	15.86	View
74	cis-1,2-Dichloroethene	15.86	View
75	trans-1,2-Dichloroethene	15.97	View
76	Azulene	9.41	View
77	Diethyl sulfide	11.38	View
78	2,2,3-Trimethylbutane	15.65	View
79	Longifolene	12.17	View
80	1,4-Benzodioxan	15.22	View
81	Bicyclo(2,2,1)-2-heptene	12.61	View
82	2-Butyne	13.17	View
83	2-Methyl-2-butene	11.02	View
84	2,3-Dimethyl-1,3-butadiene	11.64	View
85	1,2,3-Trimethylbenzene	14.73	View
86	2,2,4-Trimethylpentane	16.13	View
87	1,3,5-Cycloheptatriene	11.92	View
88	Methyl propionate	16.48	View
89	2-Carene	10.73	View
90	2,3-Dimethyl-2-butene	10.24	View
91	Terpinolene	10.02	View
92	cis-2-Butene	12.46	View
93	1-Methylcyclohexene	10.77	View
94	1,3-Cyclohexadiene	10.91	View
95	1-Ethyl-3-methylbenzene	15.36	View
96	1-Ethyl-4-methylbenzene	15.21	View
97	trans-2-Butene	12.42	View
98	1-Pentyne	15.12	View
99	1,4-Cyclohexadiene	12.27	View
100	Cycloheptene	12.32	View
101	1-Hexyne	14.8	View
102	Bicyclo(2,2,2)-2-octene	12.84	View
103	cis-1,3-Pentadiene	11.85	View
104	trans-1,3-Pentadiene	11.8	View
105	cis-Ocimene	10.62	View
106	Sabinene	11	View
107	trans-Ocimene	10.98	View
108	1,3-Cycloheptadiene	11.19	View
109	trans-trans-2,4-Hexadiene	10.8	View
110	Limonene	10.95	View
111	α-Humulene	10.46	View
112	3-Carene	11.09	View
113	Ocimene	10.66	View
114	Crotonaldehyde	14.29	View

Bibliography

Atkinson, R. Kinetics and Mechanisms of the Gas‐Phase Reactions of the NO3 Radical with Organic Compounds. J. Phys. Chem. Ref. Data 1991, 20, 459–507. https://doi.org/10.1063/1.555887
EPI Suite (3.10). 2001.

10967/201 - QDB Compounds

QsarDB Repository

Gramatica, P.; Pilutti, P.; Papa, E. Predicting the NO3 radical tropospheric degradability of organic pollutants by theoretical molecular descriptors. Atmos. Environ. 2003, 37, 3115–3124.

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