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: | 133 | |
|---|---|---|
| Name: | 1-{[(4-chlorophenyl)methyl]sulfanyl}-N-(2,4-dichlorophenyl)-2-(1H-1,2,4-triazol-1-yl)ethan-1-imine | |
| Description: | IUPAC names and InChI codes were generated with InstantJChem Original name was: Imibenconazole | |
| Labels: | ||
| CAS: | 86598-92-7 | |
| InChi Code: | InChI=1S/C17H13Cl3N4S/c18-13-3-1-12(2-4-13)9-25-17(8-24-11-21-10-22-24)23-16-6-5-14(19)7-15(16)20/h1-7,10-11H,8-9H2 |
Properties
M17.logKow: The octanol-water partition coefficient as log(Kow)
| Value | Source or prediction |
|---|---|
| 4.94 |
experimental value |
| 4.0104 |
Tab2.Model_17: (B)TAZ logKow (Training set) |
M18.MP: Melting point [°C]
| Value | Source or prediction |
|---|---|
| 90 |
experimental value |
| 104.215 |
Tab2.Model_18: (B)TAZ melting point (Training set) |
M19.logSw: Water solubility as log(Sw) [log(mg/L)]
| Value | Source or prediction |
|---|---|
| 0.23 |
experimental value |
| -0.1886 |
Tab2.Model_19: (B)TAZ solubility in water (Training set) |
M20.logVP: Vapor pressure as log(VP) [log(mm Hg)]
| Value | Source or prediction |
|---|---|
| -9.2 |
experimental value |
| -9.0773 |
Tab2.Model_20: (B)TAZ vapor pressure (Training set) |
M23.pLC50: 96-h Rainbow trout toxicity as log(1/LC50) [-log(mol/L)]
| Value | Source or prediction |
|---|---|
| 5.79 |
experimental value |
| 5.7793 |
Tab2.Model_23: (B)TAZ O. mykiss LC50 (Training set) |