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: | 126 | |
|---|---|---|
| Name: | 1-{[(2R,4R)-2-(2,4-dichlorophenyl)-4-ethyl-1,3-dioxolan-2-yl]methyl}-1H-1,2,4-triazole | |
| Description: | IUPAC names and InChI codes were generated with InstantJChem Original name was: Etaconazole | |
| Labels: | ||
| CAS: | 60207-93-4 | |
| InChi Code: | InChI=1S/C14H15Cl2N3O2/c1-2-11-6-20-14(21-11,7-19-9-17-8-18-19)12-4-3-10(15)5-13(12)16/h3-5,8-9,11H,2,6-7H2,1H3/t11-,14+/m1/s1 |
Properties
M17.logKow: The octanol-water partition coefficient as log(Kow)
| Value | Source or prediction |
|---|---|
| 3.1 |
experimental value |
| 2.9721 |
Tab2.Model_17: (B)TAZ logKow (Training set) |
M18.MP: Melting point [°C]
| Value | Source or prediction |
|---|---|
| 84 |
experimental value |
| 92.3856 |
Tab2.Model_18: (B)TAZ melting point (Training set) |
M19.logSw: Water solubility as log(Sw) [log(mg/L)]
| Value | Source or prediction |
|---|---|
| 1.903 |
experimental value |
| 2.0733 |
Tab2.Model_19: (B)TAZ solubility in water (Training set) |
M23.pLC50: 96-h Rainbow trout toxicity as log(1/LC50) [-log(mol/L)]
| Value | Source or prediction |
|---|---|
| 5.12 |
experimental value |
| 5.0198 |
Tab2.Model_23: (B)TAZ O. mykiss LC50 (Training set) |