10967/177 - QDB Compounds

QsarDB Repository

Gramatica, P.; Cassani, S.; Chirico, N. QSARINS-chem: Insubria datasets and new QSAR/QSPR models for environmental pollutants in QSARINS. J. Comput. Chem. 2014, 35, 1036–1044.

Compound

ID:134
Name:(1S,2R)-1-(4-chlorophenoxy)-3,3-dimethyl-1-(1H-1,2,4-triazol-1-yl)butan-2-ol
Description:IUPAC names and InChI codes were generated with InstantJChem Original name was: Triadimenol A
Labels:
CAS:89482-17-7
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/t12-,13-/m0/s1

Properties

M17.logKow: The octanol-water partition coefficient as log(Kow)

ValueSource or prediction
3.08

experimental value

3.353

Tab2.Model_17: (B)TAZ logKow (Training set)

M18.MP: Melting point [°C]

ValueSource or prediction
138.2

experimental value

134.7686

Tab2.Model_18: (B)TAZ melting point (Training set)

M19.logSw: Water solubility as log(Sw) [log(mg/L)]

ValueSource or prediction
1.792

experimental value

1.7712

Tab2.Model_19: (B)TAZ solubility in water (Training set)

M20.logVP: Vapor pressure as log(VP) [log(mm Hg)]

ValueSource or prediction
-8.35

experimental value

-8.2822

Tab2.Model_20: (B)TAZ vapor pressure (Training set)