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
| Value | Source 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)
| Value | Source or prediction |
|---|---|
| 11.92 |
experimental value |
| 11.8684 |
Tab2.Model_9: BFR logKoa (Training set) |
M10.MP: Melting Point [°C]
| Value | Source or prediction |
|---|---|
| 137.125 |
experimental value |
| 137.9992 |
Tab2.Model_10: BFR melting point (Training set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID3052692 | US EPA CompTox Dashboard |