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: | 867 | |
|---|---|---|
| Name: | O,O-diethyl ({[(4-chlorophenyl)sulfanyl]methyl}sulfanyl)phosphonothioate | |
| Description: | IUPAC names and InChI codes were generated with InstantJChem Original name was: Carbophenothion | |
| Labels: | ||
| CAS: | 786-19-6 | |
| InChi Code: | InChI=1S/C11H16ClO2PS3/c1-3-13-15(16,14-4-2)18-9-17-11-7-5-10(12)6-8-11/h5-8H,3-4,9H2,1-2H3 |
Properties
M1.pLC50: 96-h Fathead minnow toxicity as log(1/LC50) [-log(mol/L)]
| Value | Source or prediction |
|---|---|
| 6.16 |
experimental value |
| 6.1775 |
Tab2.Model_1: P. promelas LC50 (Training set) |
M2.logKoc: Soil sorption coefficient as log(Koc) i
| Value | Source or prediction |
|---|---|
| 4.66 |
experimental value |
| 4.1053 |
Tab2.Model_2: logKoc (Training set) |