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: | 27 | |
|---|---|---|
| Name: | (1S,2S,5S)-2-[(4-chlorophenyl)methyl]-5-(propan-2-yl)-1-[(1H-1,2,4-triazol-1-yl)methyl]cyclopentan-1-ol | |
| Description: | IUPAC names and InChI codes were generated with InstantJChem Original name was: Ipconazole | |
| Labels: | ||
| CAS: | 125225-28-7 | |
| InChi Code: | InChI=1S/C18H24ClN3O/c1-13(2)17-8-5-15(9-14-3-6-16(19)7-4-14)18(17,23)10-22-12-20-11-21-22/h3-4,6-7,11-13,15,17,23H,5,8-10H2,1-2H3/t15-,17-,18-/m0/s1 |
Properties
M17.logKow: The octanol-water partition coefficient as log(Kow)
| Value | Source or prediction |
|---|---|
| 4.21 |
experimental value |
| 4.0318 |
Tab2.Model_17: (B)TAZ logKow (Training set) |
M18.MP: Melting point [°C]
| Value | Source or prediction |
|---|---|
| 89 |
experimental value |
| 104.7912 |
Tab2.Model_18: (B)TAZ melting point (Training set) |
M19.logSw: Water solubility as log(Sw) [log(mg/L)]
| Value | Source or prediction |
|---|---|
| 0.841 |
experimental value |
| 1.0761 |
Tab2.Model_19: (B)TAZ solubility in water (Training set) |
M20.logVP: Vapor pressure as log(VP) [log(mm Hg)]
| Value | Source or prediction |
|---|---|
| -7.4 |
experimental value |
| -6.9 |
Tab2.Model_20: (B)TAZ vapor pressure (Training set) |
M22.pEC50: Daphnia toxicity as log(1/EC50) [-log(mol/L)]
| Value | Source or prediction |
|---|---|
| 5.29 |
experimental value |
| 4.6454 |
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 |
|---|---|
| 5.64 |
experimental value |
| 5.47 |
Tab2.Model_23: (B)TAZ O. mykiss LC50 (Training set) |