10967/177 - QDB Compounds

QsarDB Repository

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.

30 compounds | Property M9.logKoa: Octanol-air partition coefficient as log(Koa)

IDNameM9.logKoaDetails
1751-bromo-2-phenoxybenzene i7.34View
1761-bromo-3-phenoxybenzene i7.44View
1772,4-dibromo-1-phenoxybenzene i8.36View
1781-bromo-2-(4-bromophenoxy)benzene i8.45View
1791,3-dibromo-2-phenoxybenzene i8.13View
1801,2-dibromo-4-phenoxybenzene i8.52View
1811-bromo-3-(4-bromophenoxy)benzene i8.54View
1821-bromo-4-(4-bromophenoxy)benzene i8.61View
1832,4-dibromo-1-(2-bromophenoxy)benzene i9.3View
1841,2,3-tribromo-4-phenoxybenzene i9.37View
1852,4-dibromo-1-(4-bromophenoxy)benzene i9.46View
1861,3,5-tribromo-2-phenoxybenzene i8.94View
1871,3-dibromo-2-(4-bromophenoxy)benzene i9.18View
1881,2-dibromo-4-(3-bromophenoxy)benzene i9.48View
1891,2-dibromo-4-(4-bromophenoxy)benzene i9.54View
1902,4-dibromo-1-(2,4-dibromophenoxy)benzene i10.37View
1911,2-dibromo-4-(2,4-dibromophenoxy)benzene i10.55View
1921,3,5-tribromo-2-(3-bromophenoxy)benzene i10.04View
1931,3,5-tribromo-2-(4-bromophenoxy)benzene i9.95View
1941,2-dibromo-4-(3,4-dibromophenoxy)benzene i10.66View
1951,2,3-tribromo-4-(2,3-dibromophenoxy)benzene i10.86View
1961,2,3-tribromo-4-(2,4-dibromophenoxy)benzene i11.66View
1971,2,4-tribromo-5-(2,4-dibromophenoxy)benzene i11.19View
1981,3,5-tribromo-2-(2,4-dibromophenoxy)benzene i11.13View
1991,3,5-tribromo-2-(3,4-dibromophenoxy)benzene i11.2View
2001,2,3-tribromo-5-(3,4-dibromophenoxy)benzene i11.97View
2011,2,4-tribromo-5-(2,4,5-tribromophenoxy)benzene i11.83View
2021,3,5-tribromo-2-(2,4,5-tribromophenoxy)benzene i11.92View
2031,2,3,4-tetrabromo-5-(3,4-dibromophenoxy)benzene i11.97View
2041,2,3,5-tetrabromo-4-(2,4,5-tribromophenoxy)benzene i11.96View

Bibliography

  1. Gouin, T.; Harner, T. Modelling the environmental fate of the polybrominated diphenyl ethers. Environment International 2003, 29, 717–724. https://doi.org/10.1016/s0160-4120(03)00116-8

  2. Harner, T.; Shoeib, M. Measurements of Octanol−Air Partition Coefficients ( K OA ) for Polybrominated Diphenyl Ethers (PBDEs): Predicting Partitioning in the Environment . Journal of Chemical & Engineering Data 2002, 47, 228–232. https://doi.org/10.1021/je010192t

  3. Wania, F.; Lei, Y. D.; Harner, T. Estimating Octanol−Air Partition Coefficients of Nonpolar Semivolatile Organic Compounds from Gas Chromatographic Retention Times. Analytical Chemistry 2002, 74, 3476–3483. https://doi.org/10.1021/ac0256033