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: | 122836-35-5 | |
|---|---|---|
| Name: | N-[2,4-dichloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]phenyl]methanesulfonamide | |
| Description: | InChI code and name were downloaded from http://cactus.nci.nih.gov | |
| Labels: | ||
| CAS: | 122836-35-5 | |
| InChi Code: | InChI=1S/C11H10Cl2F2N4O3S/c1-5-16-19(11(20)18(5)10(14)15)9-4-8(17-23(2,21)22)6(12)3-7(9)13/h3-4,10,17H,1-2H3 |
Properties
logWS: Aqueous solubility as logWS [mg/L]
| Value | Source or prediction |
|---|---|
| 2.892 |
experimental value |
| 2.07 |
Eq1: Model for aqueous solubility (Training set) |
logVP: Vapour pressure as logVP [mm Hg]
| Value | Source or prediction |
|---|---|
| -9.01 |
experimental value |
| -8.03 |
Eq3: Model for vapor pressure (Training set) |
MP: Melting point [°C]
| Value | Source or prediction |
|---|---|
| 122 |
experimental value |
| 104.9 |
Eq4: Model for melting point (Training set) |
logKow: Octanol/water partition coefficient as logKow
| Value | Source or prediction |
|---|---|
| 0.99 |
experimental value |
| 2.63 |
Eq2: Model for octanol/water partition coefficient (Training set) |