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: | 146 | |
|---|---|---|
| Name: | ethyl 1-(2,4-dichlorophenyl)-5-(trichloromethyl)-1H-1,2,4-triazole-3-carboxylate | |
| Description: | IUPAC names and InChI codes were generated with InstantJChem Original name was: Fenchlorazole-ethyl | |
| Labels: | ||
| CAS: | 103112-35-2 | |
| InChi Code: | InChI=1S/C12H8Cl5N3O2/c1-2-22-10(21)9-18-11(12(15,16)17)20(19-9)8-4-3-6(13)5-7(8)14/h3-5H,2H2,1H3 |
Properties
M18.MP: Melting point [°C]
| Value | Source or prediction |
|---|---|
| 110 |
experimental value |
| 81.3983 |
Tab2.Model_18: (B)TAZ melting point (Training set) |
M19.logSw: Water solubility as log(Sw) [log(mg/L)]
| Value | Source or prediction |
|---|---|
| -0.046 |
experimental value |
| 0.9121 |
Tab2.Model_19: (B)TAZ solubility in water (Training set) |
M20.logVP: Vapor pressure as log(VP) [log(mm Hg)]
| Value | Source or prediction |
|---|---|
| -8.18 |
experimental value |
| -8.13 |
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 |
|---|---|
| 6.7 |
experimental value |
| 5.1143 |
Tab2.Model_23: (B)TAZ O. mykiss LC50 (Training set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID6041268 | US EPA CompTox Dashboard |