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: | 391 | |
|---|---|---|
| Name: | O,O-diethyl O-4-nitrophenyl phosphorothioate | |
| Description: | IUPAC names and InChI codes were generated with InstantJChem Original name was: Parathion The representation of nitro groups was fixed | |
| Labels: | ||
| CAS: | 56-38-2 | |
| InChi Code: | InChI=1S/C10H14NO5PS/c1-3-14-17(18,15-4-2)16-10-7-5-9(6-8-10)11(12)13/h5-8H,3-4H2,1-2H3 |
Properties
M2.logKoc: Soil sorption coefficient as log(Koc) i
| Value | Source or prediction |
|---|---|
| 3.2 |
experimental value |
| 3.2222 |
Tab2.Model_2: logKoc (Training set) |
M3.GHLI: Global half-life index i
| Value | Source or prediction |
|---|---|
| -0.47674 |
experimental value |
| 0.1242 |
Tab2.Model_3: Global half-life index (Training set) |
M5.logHLn: Biotransformation half-lives in fish
| Value | Source or prediction |
|---|---|
| -0.409174539 |
experimental value |
| -0.1504 |
Tab2.Model_5: Metab. biotransf. fish (Training set) |