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: | 24 | |
|---|---|---|
| Name: | 1-{[(2S,4R)-2-[2-chloro-4-(4-chlorophenoxy)phenyl]-4-methyl-1,3-dioxolan-2-yl]methyl}-1H-1,2,4-triazole | |
| Description: | IUPAC names and InChI codes were generated with InstantJChem Original name was: Difenoconazole | |
| Labels: | ||
| CAS: | 119446-68-3 | |
| InChi Code: | InChI=1S/C19H17Cl2N3O3/c1-13-9-25-19(27-13,10-24-12-22-11-23-24)17-7-6-16(8-18(17)21)26-15-4-2-14(20)3-5-15/h2-8,11-13H,9-10H2,1H3/t13-,19-/m1/s1 |
Properties
M17.logKow: The octanol-water partition coefficient as log(Kow)
| Value | Source or prediction |
|---|---|
| 4.3 |
experimental value |
| 4.0708 |
Tab2.Model_17: (B)TAZ logKow (Training set) |
M18.MP: Melting point [°C]
| Value | Source or prediction |
|---|---|
| 76 |
experimental value |
| 117.8855 |
Tab2.Model_18: (B)TAZ melting point (Training set) |
M19.logSw: Water solubility as log(Sw) [log(mg/L)]
| Value | Source or prediction |
|---|---|
| 1.176 |
experimental value |
| 0.7061 |
Tab2.Model_19: (B)TAZ solubility in water (Training set) |
M20.logVP: Vapor pressure as log(VP) [log(mm Hg)]
| Value | Source or prediction |
|---|---|
| -9.6 |
experimental value |
| -8.532 |
Tab2.Model_20: (B)TAZ vapor pressure (Training set) |
M22.pEC50: Daphnia toxicity as log(1/EC50) [-log(mol/L)]
| Value | Source or prediction |
|---|---|
| 5.72 |
experimental value |
| 5.498 |
Tab2.Model_22: (B)TAZ D.magna EC50 (Training set) |
M23.pLC50: 96-h Rainbow trout toxicity as log(1/LC50) [-log(mol/L)]
| Value | Source or prediction |
|---|---|
| 5.57 |
experimental value |
| 5.5287 |
Tab2.Model_23: (B)TAZ O. mykiss LC50 (Training set) |