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: | 211 | |
|---|---|---|
| Name: | 2-bromo-4-[2-(3-bromo-4-hydroxyphenyl)propan-2-yl]phenol | |
| Description: | Names, mol-files and InChI codes were generated with JChem for Excel | |
| Labels: | ||
| CAS: | ||
| InChi Code: | InChI=1S/C15H14Br2O2/c1-15(2,9-3-5-13(18)11(16)7-9)10-4-6-14(19)12(17)8-10/h3-8,18-19H,1-2H3 |
Properties
LogH: Henry's law constant as logH [Pa.m3/mol] i
| Value | Source or prediction |
|---|---|
| -48.6 |
Tab2.M1: Model for polybrominated diphenyl ethers (Testing set (outside of the AD)) |
TM: Melting point [°C]
| Value | Source or prediction |
|---|---|
| 149.75 |
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 |
|---|---|
| -5.23 |
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 |
|---|---|
| -7.13 |
Tab2.M4: Model for polybrominated diphenyl ethers (Testing set (inside of the AD)) |
LogKoa: Octanol-air partition coefficient as logKoa
| Value | Source or prediction |
|---|---|
| 11.98 |
Tab2.M5: Model for polybrominated diphenyl ethers (Testing set (inside of the AD)) |
LogKow: Octanol-water partition coefficient as logKow
| Value | Source or prediction |
|---|---|
| 7.56 |
Tab2.M6: Model for polybrominated diphenyl ethers (Testing set (inside of the AD)) |