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: | 185 | |
|---|---|---|
| Name: | 2,4-dibromo-1-(4-bromophenoxy)benzene | |
| Description: | IUPAC names and InChI codes were generated with InstantJChem Original name was: 2.4.4'-Tribromodiphenyl ether (BDE 28) | |
| Labels: | ||
| CAS: | 41318-75-6 | |
| InChi Code: | InChI=1S/C12H7Br3O/c13-8-1-4-10(5-2-8)16-12-6-3-9(14)7-11(12)15/h1-7H |
Properties
M5.logHLn: Biotransformation half-lives in fish
| Value | Source or prediction |
|---|---|
| 1.253016587 |
experimental value |
| 0.9474 |
Tab2.Model_5: Metab. biotransf. fish (Training set) |
M9.logKoa: Octanol-air partition coefficient as log(Koa)
| Value | Source or prediction |
|---|---|
| 9.46 |
experimental value |
| 9.573 |
Tab2.Model_9: BFR logKoa (Training set) |
M10.MP: Melting Point [°C]
| Value | Source or prediction |
|---|---|
| 64.25 |
experimental value |
| 67.9902 |
Tab2.Model_10: BFR melting point (Training set) |
M11.pPL: Subcooled liquid vapour pressure as log(1/PL) [-log(Pa)] i
| Value | Source or prediction |
|---|---|
| 2.8 |
experimental value |
| 2.6621 |
Tab2.Model_11: BFR vapor pressure (Training set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID4052710 | US EPA CompTox Dashboard |