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: | 80 | |
|---|---|---|
| Name: | 1,3-dibromo-5-(3,5-dibromophenoxy)benzene | |
| Description: | Names, mol-files and InChI codes were generated with JChem for Excel | |
| Labels: | ||
| CAS: | ||
| InChi Code: | InChI=1S/C12H6Br4O/c13-7-1-8(14)4-11(3-7)17-12-5-9(15)2-10(16)6-12/h1-6H |
Properties
LogH: Henry's law constant as logH [Pa.m3/mol] i
| Value | Source or prediction |
|---|---|
| 3.28 |
Tab2.M1: Model for polybrominated diphenyl ethers (Testing set (outside of the AD)) |
TM: Melting point [°C]
| Value | Source or prediction |
|---|---|
| 25.21 |
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 |
|---|---|
| -3.52 |
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 |
|---|---|
| -8.61 |
Tab2.M4: Model for polybrominated diphenyl ethers (Testing set (inside of the AD)) |
LogKoa: Octanol-air partition coefficient as logKoa
| Value | Source or prediction |
|---|---|
| 10.21 |
Tab2.M5: Model for polybrominated diphenyl ethers (Testing set (inside of the AD)) |
LogKow: Octanol-water partition coefficient as logKow
| Value | Source or prediction |
|---|---|
| 6.27 |
Tab2.M6: Model for polybrominated diphenyl ethers (Testing set (inside of the AD)) |