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: | 631 | |
|---|---|---|
| Name: | O,O-dimethyl O-3-methyl-4-(methylsulfanyl)phenyl phosphorothioate | |
| Description: | IUPAC names and InChI codes were generated with InstantJChem Original name was: Fenthion | |
| Labels: | ||
| CAS: | 55-38-9 | |
| InChi Code: | InChI=1S/C10H15O3PS2/c1-8-7-9(5-6-10(8)16-4)13-14(15,11-2)12-3/h5-7H,1-4H3 |
Properties
M2.logKoc: Soil sorption coefficient as log(Koc) i
| Value | Source or prediction |
|---|---|
| 3.18 |
experimental value |
| 3.5807 |
Tab2.Model_2: logKoc (Training set) |
M5.logHLn: Biotransformation half-lives in fish
| Value | Source or prediction |
|---|---|
| -0.359174539 |
experimental value |
| 0.2499 |
Tab2.Model_5: Metab. biotransf. fish (Training set) |