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: | 761 | |
|---|---|---|
| Name: | O,O-dimethyl O-3-methyl-4-nitrophenyl phosphorothioate | |
| Description: | IUPAC names and InChI codes were generated with InstantJChem Original name was: Fenitrothion The representation of nitro groups was fixed | |
| Labels: | ||
| CAS: | 122-14-5 | |
| InChi Code: | InChI=1S/C9H12NO5PS/c1-7-6-8(4-5-9(7)10(11)12)15-16(17,13-2)14-3/h4-6H,1-3H3 |
Properties
M2.logKoc: Soil sorption coefficient as log(Koc) i
| Value | Source or prediction |
|---|---|
| 2.63 |
experimental value |
| 3.0708 |
Tab2.Model_2: logKoc (Training set) |
M5.logHLn: Biotransformation half-lives in fish
| Value | Source or prediction |
|---|---|
| 0.034158761 |
experimental value |
| -0.2573 |
Tab2.Model_5: Metab. biotransf. fish (Training set) |