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: | 117 | |
|---|---|---|
| Name: | O,O-diethyl O-1-phenyl-1H-1,2,4-triazol-3-yl phosphorothioate | |
| Description: | IUPAC names and InChI codes were generated with InstantJChem Original name was: Triazophos | |
| Labels: | ||
| CAS: | 24017-47-8 | |
| InChi Code: | InChI=1S/C12H16N3O3PS/c1-3-16-19(20,17-4-2)18-12-13-10-15(14-12)11-8-6-5-7-9-11/h5-10H,3-4H2,1-2H3 |
Properties
M17.logKow: The octanol-water partition coefficient as log(Kow)
| Value | Source or prediction |
|---|---|
| 3.34 |
experimental value |
| 2.9584 |
Tab2.Model_17: (B)TAZ logKow (Training set) |
M18.MP: Melting point [°C]
| Value | Source or prediction |
|---|---|
| 3.5 |
experimental value |
| 76.781 |
Tab2.Model_18: (B)TAZ melting point (Training set) |
M19.logSw: Water solubility as log(Sw) [log(mg/L)]
| Value | Source or prediction |
|---|---|
| 1.591 |
experimental value |
| 1.7589 |
Tab2.Model_19: (B)TAZ solubility in water (Training set) |
M20.logVP: Vapor pressure as log(VP) [log(mm Hg)]
| Value | Source or prediction |
|---|---|
| -5.54 |
experimental value |
| -5.2571 |
Tab2.Model_20: (B)TAZ vapor pressure (Training set) |