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: | 204 | |
|---|---|---|
| Name: | 1,2,3,5-tetrabromo-4-(2,4,5-tribromophenoxy)benzene | |
| Description: | IUPAC names and InChI codes were generated with InstantJChem Original name was: 2.2'.3.4.4'.5'.6-Heptabromodiphenyl ether (BDE 183) | |
| Labels: | ||
| CAS: | 207122-16-5 | |
| InChi Code: | InChI=1S/C12H3Br7O/c13-4-1-6(15)9(3-5(4)14)20-12-8(17)2-7(16)10(18)11(12)19/h1-3H |
Properties
M5.logHLn: Biotransformation half-lives in fish
| Value | Source or prediction |
|---|---|
| 1.650956596 |
experimental value |
| 1.6677 |
Tab2.Model_5: Metab. biotransf. fish (Training set) |
M9.logKoa: Octanol-air partition coefficient as log(Koa)
| Value | Source or prediction |
|---|---|
| 11.96 |
experimental value |
| 12.3123 |
Tab2.Model_9: BFR logKoa (Training set) |
M10.MP: Melting Point [°C]
| Value | Source or prediction |
|---|---|
| 172 |
experimental value |
| 182.7468 |
Tab2.Model_10: BFR melting point (Training set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID8052693 | US EPA CompTox Dashboard |