Try beta.chemspider
2,2'-Methylenebis(6-bromo-4-chlorophenol)
c1c(cc(c(c1Cc2cc(cc(c2O)Br)Cl)O)Br)Cl
InChI=1S/C13H8Br2Cl2O2/c14-10-4-8(16)2-6(12(10)18)1-7-3-9(17)5-11(15)13(7)19/h2-5,18-19H,1H2
TYBHZVUFOINFDV-UHFFFAOYSA-N
CSID:76597, http://www.chemspider.com/Chemical-Structure.76597.html (accessed 13:34, May 11, 2024)
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) = 6.12 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 450.71 (Adapted Stein & Brown method) Melting Pt (deg C): 189.58 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.97E-010 (Modified Grain method) Subcooled liquid VP: 1.57E-008 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): 0.0466 log Kow used: 6.12 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.5678 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.53E-013 atm-m3/mole Group Method: 1.81E-013 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 3.580E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.12 (KowWin est) Log Kaw used: -10.732 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.852 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2451 Biowin2 (Non-Linear Model) : 0.0003 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6084 (recalcitrant) Biowin4 (Primary Survey Model) : 2.6049 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1064 Biowin6 (MITI Non-Linear Model): 0.0027 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3105 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): 2.09E-006 Pa (1.57E-008 mm Hg) Log Koa (Koawin est ): 16.852 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.43 Octanol/air (Koa) model: 1.75E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.981 Mackay model : 0.991 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 4.1681 E-12 cm3/molecule-sec Half-Life = 2.566 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 30.794 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.986 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.213E+005 Log Koc: 5.345 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 = 3.616 (BCF = 4126) log Kow used: 6.12 (estimated) Volatilization from Water: Henry LC: 1.81E-013 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 6.684E+009 hours (2.785E+008 days) Half-Life from Model Lake : 7.291E+010 hours (3.038E+009 days) Removal In Wastewater Treatment: Total removal: 92.60 percent Total biodegradation: 0.77 percent Total sludge adsorption: 91.83 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 1.34e-005 61.6 1000 Water 1.07 4.32e+003 1000 Soil 59 8.64e+003 1000 Sediment 39.9 3.89e+004 0 Persistence Time: 1.34e+004 hr
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