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: | 060207-90-1 | |
|---|---|---|
| Name: | 1-[[2-(2,4-dichlorophenyl)-4-propyl-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole | |
| Description: | InChI code and name were downloaded from http://cactus.nci.nih.gov | |
| Labels: | ||
| CAS: | 60207-90-1 | |
| InChi Code: | InChI=1S/C15H17Cl2N3O2/c1-2-3-12-7-21-15(22-12,8-20-10-18-9-19-20)13-5-4-11(16)6-14(13)17/h4-6,9-10,12H,2-3,7-8H2,1H3 |
Properties
logWS: Aqueous solubility as logWS [mg/L]
| Value | Source or prediction |
|---|---|
| 2.041 |
experimental value |
| 1.45 |
Eq1: Model for aqueous solubility (Training set) |
logVP: Vapour pressure as logVP [mm Hg]
| Value | Source or prediction |
|---|---|
| -6 |
experimental value |
| -6.67 |
Eq3: Model for vapor pressure (Training set) |
MP: Melting point [°C]
| Value | Source or prediction |
|---|---|
| 25 |
experimental value |
| 88.34 |
Eq4: Model for melting point (Training set) |
logKow: Octanol/water partition coefficient as logKow
| Value | Source or prediction |
|---|---|
| 3.72 |
experimental value |
| 3.37 |
Eq2: Model for octanol/water partition coefficient (Training set) |