Bhhatarai, B.; Gramatica, P. Modelling physico-chemical properties of (benzo)triazoles, and screening for environmental partitioning. Water Res. 2011, 45, 3, 1463–1471.
Compound
| ID: | 129586-32-9 | |
|---|---|---|
| Name: | 1-(4-chlorophenyl)-2-(1,2,4-triazol-1-yl)cycloheptan-1-ol | |
| Description: | InChI code and name were downloaded from http://cactus.nci.nih.gov | |
| Labels: | ||
| CAS: | 129586-32-9 | |
| InChi Code: | InChI=1S/C15H18ClN3O/c16-13-7-5-12(6-8-13)15(20)9-3-1-2-4-14(15)19-11-17-10-18-19/h5-8,10-11,14,20H,1-4,9H2 |
Properties
logWS: Aqueous solubility as logWS [mg/L]
| Value | Source or prediction |
|---|---|
| 2.097 |
experimental value |
| 1.6 |
Eq1: Model for aqueous solubility (Training set) |
logKow: Octanol/water partition coefficient as logKow
| Value | Source or prediction |
|---|---|
| 3.02 |
experimental value |
| 3.24 |
Eq2: Model for octanol/water partition coefficient (Training set) |