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: | 570 | |
|---|---|---|
| Name: | O,O-diethyl O-6-methyl-2-(propan-2-yl)pyrimidin-4-yl phosphorothioate | |
| Description: | IUPAC names and InChI codes were generated with InstantJChem Original name was: Diazinon | |
| Labels: | ||
| CAS: | 333-41-5 | |
| InChi Code: | InChI=1S/C12H21N2O3PS/c1-6-15-18(19,16-7-2)17-11-8-10(5)13-12(14-11)9(3)4/h8-9H,6-7H2,1-5H3 |
Properties
M1.pLC50: 96-h Fathead minnow toxicity as log(1/LC50) [-log(mol/L)]
| Value | Source or prediction |
|---|---|
| 4.51 |
experimental value |
| 3.9688 |
Tab2.Model_1: P. promelas LC50 (Training set) |
M2.logKoc: Soil sorption coefficient as log(Koc) i
| Value | Source or prediction |
|---|---|
| 2.75 |
experimental value |
| 3.4868 |
Tab2.Model_2: logKoc (Training set) |
M3.GHLI: Global half-life index i
| Value | Source or prediction |
|---|---|
| 1.27122 |
experimental value |
| 0.523 |
Tab2.Model_3: Global half-life index (Training set) |
M5.logHLn: Biotransformation half-lives in fish
| Value | Source or prediction |
|---|---|
| 0.065825461 |
experimental value |
| 0.1518 |
Tab2.Model_5: Metab. biotransf. fish (Training set) |