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: | 123 | |
|---|---|---|
| Name: | O-5-chloro-1-(propan-2-yl)-1H-1,2,4-triazol-3-yl O,O-diethyl phosphorothioate | |
| Description: | IUPAC names and InChI codes were generated with InstantJChem Original name was: Isazophos | |
| Labels: | ||
| CAS: | 42509-80-8 | |
| InChi Code: | InChI=1S/C9H17ClN3O3PS/c1-5-14-17(18,15-6-2)16-9-11-8(10)13(12-9)7(3)4/h7H,5-6H2,1-4H3 |
Properties
M2.logKoc: Soil sorption coefficient as log(Koc) i
| Value | Source or prediction |
|---|---|
| 2.01 |
experimental value |
| 3.0725 |
Tab2.Model_2: logKoc (Training set) |
M17.logKow: The octanol-water partition coefficient as log(Kow)
| Value | Source or prediction |
|---|---|
| 3.82 |
experimental value |
| 2.8222 |
Tab2.Model_17: (B)TAZ logKow (Training set) |
M18.MP: Melting point [°C]
| Value | Source or prediction |
|---|---|
| 25 |
experimental value |
| 49.347 |
Tab2.Model_18: (B)TAZ melting point (Training set) |
M19.logSw: Water solubility as log(Sw) [log(mg/L)]
| Value | Source or prediction |
|---|---|
| 1.839 |
experimental value |
| 2.3399 |
Tab2.Model_19: (B)TAZ solubility in water (Training set) |
M20.logVP: Vapor pressure as log(VP) [log(mm Hg)]
| Value | Source or prediction |
|---|---|
| -4.06 |
experimental value |
| -3.375 |
Tab2.Model_20: (B)TAZ vapor pressure (Training set) |