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:094361-06-5
Name:2-(4-chlorophenyl)-3-cyclopropyl-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:94361-06-5
InChi Code:InChI=1S/C15H18ClN3O/c1-11(12-2-3-12)15(20,8-19-10-17-9-18-19)13-4-6-14(16)7-5-13/h4-7,9-12,20H,2-3,8H2,1H3

Properties

logWS: Aqueous solubility as logWS [mg/L]

ValueSource or prediction
2.146

experimental value

1.55

Eq1: Model for aqueous solubility (Training set)

logVP: Vapour pressure as logVP [mm Hg]

ValueSource or prediction
-6.59

experimental value

-6.35

Eq3: Model for vapor pressure (Training set)

MP: Melting point [°C]

ValueSource or prediction
107.5

experimental value

124.06

Eq4: Model for melting point (Training set)

logKow: Octanol/water partition coefficient as logKow

ValueSource or prediction
2.9

experimental value

3.33

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