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:208
Name:1,2,3,4,5-pentabromo-6-(2,3,5,6-tetrabromophenoxy)benzene
Description:Names, mol-files and InChI codes were generated with JChem for Excel
Labels:
CAS:
InChi Code:InChI=1S/C12HBr9O/c13-2-1-3(14)5(16)11(4(2)15)22-12-9(20)7(18)6(17)8(19)10(12)21/h1H

Properties

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

ValueSource or prediction
-0.76

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

TM: Melting point [°C]

ValueSource or prediction
230.7

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

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

ValueSource or prediction
-7.14

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

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

ValueSource or prediction
-6.86

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

LogKoa: Octanol-air partition coefficient as logKoa

ValueSource or prediction
13.98

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

LogKow: Octanol-water partition coefficient as logKow

ValueSource or prediction
9.02

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

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