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: | 565 | |
|---|---|---|
| Name: | O,O-dimethyl O-4-nitrophenyl phosphorothioate | |
| Description: | IUPAC names and InChI codes were generated with InstantJChem Original name was: Methyl parathion The representation of nitro groups was fixed | |
| Labels: | ||
| CAS: | 298-00-0 | |
| InChi Code: | InChI=1S/C8H10NO5PS/c1-12-15(16,13-2)14-8-5-3-7(4-6-8)9(10)11/h3-6H,1-2H3 |
Properties
M2.logKoc: Soil sorption coefficient as log(Koc) i
| Value | Source or prediction |
|---|---|
| 3 |
experimental value |
| 2.8722 |
Tab2.Model_2: logKoc (Training set) |
M3.GHLI: Global half-life index i
| Value | Source or prediction |
|---|---|
| -0.47674 |
experimental value |
| 0.0941 |
Tab2.Model_3: Global half-life index (Training set) |
M5.logHLn: Biotransformation half-lives in fish
| Value | Source or prediction |
|---|---|
| 0.550825461 |
experimental value |
| -0.3248 |
Tab2.Model_5: Metab. biotransf. fish (Training set) |