4,4'-(2-Bromo-2-phenyl-1,1-ethanediyl)diphenol
c1ccc(cc1)C(C(c2ccc(cc2)O)c3ccc(cc3)O)Br
InChI=1S/C20H17BrO2/c21-20(16-4-2-1-3-5-16)19(14-6-10-17(22)11-7-14)15-8-12-18(23)13-9-15/h1-13,19-20,22-23H
SLHDOQATQGOKBW-UHFFFAOYSA-N
CSID:115613, http://www.chemspider.com/Chemical-Structure.115613.html (accessed 03:04, Nov 29, 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) = 5.17 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 471.31 (Adapted Stein & Brown method) Melting Pt (deg C): 199.20 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.82E-011 (Modified Grain method) Subcooled liquid VP: 3.99E-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): 0.6954 log Kow used: 5.17 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.56026 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Benzyl Halides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.42E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.066E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.17 (KowWin est) Log Kaw used: -11.581 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.751 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9400 Biowin2 (Non-Linear Model) : 0.0769 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4720 (weeks-months) Biowin4 (Primary Survey Model) : 3.3661 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0739 Biowin6 (MITI Non-Linear Model): 0.0036 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2859 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): 5.32E-007 Pa (3.99E-009 mm Hg) Log Koa (Koawin est ): 16.751 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.64 Octanol/air (Koa) model: 1.38E+004 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 = 84.0618 E-12 cm3/molecule-sec Half-Life = 0.127 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.527 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 : 3.556E+006 Log Koc: 6.551 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 = 3.279 (BCF = 1900) log Kow used: 5.17 (estimated) Volatilization from Water: Henry LC: 6.42E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.752E+010 hours (7.302E+008 days) Half-Life from Model Lake : 1.912E+011 hours (7.966E+009 days) Removal In Wastewater Treatment: Total removal: 82.41 percent Total biodegradation: 0.71 percent Total sludge adsorption: 81.70 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 0.000108 3.05 1000 Water 7.27 900 1000 Soil 68.8 1.8e+003 1000 Sediment 23.9 8.1e+003 0 Persistence Time: 2.39e+003 hr
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