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: | 8 | |
|---|---|---|
| Name: | 1-{[2-(2,4-dichlorophenyl)-1,3-dioxolan-2-yl]methyl}-1H-1,2,4-triazole | |
| Description: | IUPAC names and InChI codes were generated with InstantJChem Original name was: Azaconazole | |
| Labels: | ||
| CAS: | 60207-31-0 | |
| InChi Code: | InChI=1S/C12H11Cl2N3O2/c13-9-1-2-10(11(14)5-9)12(18-3-4-19-12)6-17-8-15-7-16-17/h1-2,5,7-8H,3-4,6H2 |
Properties
M17.logKow: The octanol-water partition coefficient as log(Kow)
| Value | Source or prediction |
|---|---|
| 2.32 |
experimental value |
| 2.1805 |
Tab2.Model_17: (B)TAZ logKow (Training set) |
M18.MP: Melting point [°C]
| Value | Source or prediction |
|---|---|
| 112.6 |
experimental value |
| 92.8356 |
Tab2.Model_18: (B)TAZ melting point (Training set) |
M19.logSw: Water solubility as log(Sw) [log(mg/L)]
| Value | Source or prediction |
|---|---|
| 2.477 |
experimental value |
| 2.7913 |
Tab2.Model_19: (B)TAZ solubility in water (Training set) |
M20.logVP: Vapor pressure as log(VP) [log(mm Hg)]
| Value | Source or prediction |
|---|---|
| -7.19 |
experimental value |
| -6.8562 |
Tab2.Model_20: (B)TAZ vapor pressure (Training set) |
M22.pEC50: Daphnia toxicity as log(1/EC50) [-log(mol/L)]
| Value | Source or prediction |
|---|---|
| 3.54 |
experimental value |
| 4.2402 |
Tab2.Model_22: (B)TAZ D.magna EC50 (Training set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID3041613 | US EPA CompTox Dashboard |