10967/127 - QDB Compounds

QsarDB Repository

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:055219-65-3
Name:1-(4-chlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-ol
Description:InChI code and name were downloaded from http://cactus.nci.nih.gov
Labels:
CAS:55219-65-3
InChi Code:InChI=1S/C14H18ClN3O2/c1-14(2,3)12(19)13(18-9-16-8-17-18)20-11-6-4-10(15)5-7-11/h4-9,12-13,19H,1-3H3

Properties

logWS: Aqueous solubility as logWS [mg/L]

ValueSource or prediction
2.079

experimental value

1.93

Eq1: Model for aqueous solubility (Training set)

logVP: Vapour pressure as logVP [mm Hg]

ValueSource or prediction
-9.51

experimental value

-7.87

Eq3: Model for vapor pressure (Training set)

MP: Melting point [°C]

ValueSource or prediction
124

experimental value

117.77

Eq4: Model for melting point (Training set)

logKow: Octanol/water partition coefficient as logKow

ValueSource or prediction
2.9

experimental value

3.25

Eq2: Model for octanol/water partition coefficient (Training set)