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:202
Name:1,3,5-tribromo-2-(2,4,5-tribromophenoxy)benzene
Description:IUPAC names and InChI codes were generated with InstantJChem Original name was: 2.2'.4.4'.5.6'-Hexabromodiphenyl ether (BDE 154)
Labels:
CAS:207122-15-4
InChi Code:InChI=1S/C12H4Br6O/c13-5-1-9(17)12(10(18)2-5)19-11-4-7(15)6(14)3-8(11)16/h1-4H

Properties

M5.logHLn: Biotransformation half-lives in fish

ValueSource or prediction
2.031167837

experimental value

1.4902

Tab2.Model_5: Metab. biotransf. fish (Training set)

M9.logKoa: Octanol-air partition coefficient as log(Koa)

ValueSource or prediction
11.92

experimental value

11.8684

Tab2.Model_9: BFR logKoa (Training set)

M10.MP: Melting Point [°C]

ValueSource or prediction
137.125

experimental value

137.9992

Tab2.Model_10: BFR melting point (Training set)

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