Gramatica, P.; Cassani, S.; Chirico, N. QSARINS-chem: Insubria datasets and new QSAR/QSPR models for environmental pollutants in QSARINS. J. Comput. Chem. 2014, 35, 1036–1044.
Compound
| ID: | 881 | |
|---|---|---|
| Name: | (E)-2-chloro-1-(2,4,5-trichlorophenyl)ethenyl dimethyl phosphate | |
| Description: | IUPAC names and InChI codes were generated with InstantJChem Original name was: Phosphoric acid. 2-chloro-1-(2.4.5-trichlorophenyl)ethenyl dimethyl ester | |
| Labels: | ||
| CAS: | 961-11-5 | |
| InChi Code: | InChI=1S/C10H9Cl4O4P/c1-16-19(15,17-2)18-10(5-11)6-3-8(13)9(14)4-7(6)12/h3-5H,1-2H3/b10-5+ |
Properties
M2.logKoc: Soil sorption coefficient as log(Koc) i
| Value | Source or prediction |
|---|---|
| 3.07 |
experimental value |
| 2.8181 |
Tab2.Model_2: logKoc (Training set) |
M5.logHLn: Biotransformation half-lives in fish
| Value | Source or prediction |
|---|---|
| -1.019174539 |
experimental value |
| 0.3629 |
Tab2.Model_5: Metab. biotransf. fish (Training set) |