1,2-Bis(5-bromo-2-hydroxyphenyl)-1,2-ethanedione
c1cc(c(cc1Br)C(=O)C(=O)c2cc(ccc2O)Br)O
InChI=1S/C14H8Br2O4/c15-7-1-3-11(17)9(5-7)13(19)14(20)10-6-8(16)2-4-12(10)18/h1-6,17-18H
AAOYLOCWJSLLJU-UHFFFAOYSA-N
CSID:10212, http://www.chemspider.com/Chemical-Structure.10212.html (accessed 19:39, Nov 30, 2023)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 5.93 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 470.26 (Adapted Stein & Brown method) Melting Pt (deg C): 198.71 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.35E-011 (Modified Grain method) MP (exp database): 212.5 deg C Subcooled liquid VP: 4.28E-009 mm Hg (25 deg C, Mod-Grain method) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 0.1003 log Kow used: 5.93 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 174.68 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.11E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.283E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.93 (KowWin est) Log Kaw used: -9.064 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.994 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5680 Biowin2 (Non-Linear Model) : 0.0146 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1559 (months ) Biowin4 (Primary Survey Model) : 3.0430 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0334 Biowin6 (MITI Non-Linear Model): 0.0131 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4249 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 5.71E-007 Pa (4.28E-009 mm Hg) Log Koa (Koawin est ): 14.994 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.26 Octanol/air (Koa) model: 242 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.995 Mackay model : 0.998 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 17.6953 E-12 cm3/molecule-sec Half-Life = 0.604 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 7.253 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1659 Log Koc: 3.220 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Rate constants can NOT be estimated for this structure! Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.467 (BCF = 2928) log Kow used: 5.93 (estimated) Volatilization from Water: Henry LC: 2.11E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.55E+007 hours (2.312E+006 days) Half-Life from Model Lake : 6.054E+008 hours (2.523E+007 days) Removal In Wastewater Treatment: Total removal: 91.83 percent Total biodegradation: 0.77 percent Total sludge adsorption: 91.06 percent Total to Air: 0.00 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.018 14.5 1000 Water 2.65 1.44e+003 1000 Soil 50 2.88e+003 1000 Sediment 47.4 1.3e+004 0 Persistence Time: 4.88e+003 hr
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