10967/146 - QDB Compounds

QsarDB Repository

Papa, E.; Kovarich, S.; Gramatica, P. Development, Validation and Inspection of the Applicability Domain of QSPR Models for Physicochemical Properties of Polybrominated Diphenyl Ethers. QSAR Comb. Sci. 2009, 28, 790–796.

Compound

ID:204
Name:1,2,3,4,5-pentabromo-6-(2,4,6-tribromophenoxy)benzene
Description:Names, mol-files and InChI codes were generated with JChem for Excel
Labels:
CAS:
InChi Code:InChI=1S/C12H2Br8O/c13-3-1-4(14)11(5(15)2-3)21-12-9(19)7(17)6(16)8(18)10(12)20/h1-2H

Properties

LogH: Henry's law constant as logH [Pa.m3/mol] i

ValueSource or prediction
-1.43

Tab2.M1: Model for polybrominated diphenyl ethers (Testing set (inside of the AD))

TM: Melting point [°C]

ValueSource or prediction
193.34

Tab2.M2: Model for polybrominated diphenyl ethers (Testing set (inside of the AD))

LogPL: Subcooled liquid vapour pressure as logPL [Pa] i

ValueSource or prediction
-6.51

Tab2.M3: Model for polybrominated diphenyl ethers (Testing set (outside of the AD))

LogSw: Water solubility as logSw [mol/L] i

ValueSource or prediction
-8.58

Tab2.M4: Model for polybrominated diphenyl ethers (Testing set (inside of the AD))

LogKoa: Octanol-air partition coefficient as logKoa

ValueSource or prediction
13.31

Tab2.M5: Model for polybrominated diphenyl ethers (Testing set (outside of the AD))

LogKow: Octanol-water partition coefficient as logKow

ValueSource or prediction
8.54

Tab2.M6: Model for polybrominated diphenyl ethers (Testing set (inside of the AD))

Links to External Resources