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: | 169 | |
|---|---|---|
| Name: | 1,2,3-tribromo-5-(3,4,5-tribromophenoxy)benzene | |
| Description: | Names, mol-files and InChI codes were generated with JChem for Excel | |
| Labels: | ||
| CAS: | ||
| InChi Code: | InChI=1S/C12H4Br6O/c13-7-1-5(2-8(14)11(7)17)19-6-3-9(15)12(18)10(16)4-6/h1-4H |
Properties
LogH: Henry's law constant as logH [Pa.m3/mol] i
| Value | Source or prediction |
|---|---|
| 0.95 |
Tab2.M1: Model for polybrominated diphenyl ethers (Testing set (inside of the AD)) |
TM: Melting point [°C]
| Value | Source or prediction |
|---|---|
| 137.3 |
Tab2.M2: Model for polybrominated diphenyl ethers (Testing set (inside of the AD)) |
LogPL: Subcooled liquid vapour pressure as logPL [Pa] i
| Value | Source or prediction |
|---|---|
| -5.65 |
Tab2.M3: Model for polybrominated diphenyl ethers (Testing set (inside of the AD)) |
LogSw: Water solubility as logSw [mol/L] i
| Value | Source or prediction |
|---|---|
| -9.03 |
Tab2.M4: Model for polybrominated diphenyl ethers (Testing set (inside of the AD)) |
LogKoa: Octanol-air partition coefficient as logKoa
| Value | Source or prediction |
|---|---|
| 12.43 |
Tab2.M5: Model for polybrominated diphenyl ethers (Testing set (inside of the AD)) |
LogKow: Octanol-water partition coefficient as logKow
| Value | Source or prediction |
|---|---|
| 7.89 |
Tab2.M6: Model for polybrominated diphenyl ethers (Testing set (inside of the AD)) |