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Ethyl 6-(3-chlorophenyl)-4-(4-chlorophenyl)-2-oxo-3-cyclohexene-1-carboxylate
CCOC(=O)C1C(CC(=CC1=O)c2ccc(cc2)Cl)c3cccc(c3)Cl
InChI=1S/C21H18Cl2O3/c1-2-26-21(25)20-18(14-4-3-5-17(23)10-14)11-15(12-19(20)24)13-6-8-16(22)9-7-13/h3-10,12,18,20H,2,11H2,1H3
JEAFTWFMCUNYAL-UHFFFAOYSA-N
CSID:357531, http://www.chemspider.com/Chemical-Structure.357531.html (accessed 00:25, May 9, 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) = 5.85 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 473.71 (Adapted Stein & Brown method) Melting Pt (deg C): 193.94 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.12E-009 (Modified Grain method) Subcooled liquid VP: 1.26E-007 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): 0.03636 log Kow used: 5.85 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.005344 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.50E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.986E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.85 (KowWin est) Log Kaw used: -8.212 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.062 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4331 Biowin2 (Non-Linear Model) : 0.0873 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9686 (months ) Biowin4 (Primary Survey Model) : 3.0936 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1720 Biowin6 (MITI Non-Linear Model): 0.0169 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2410 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): 1.68E-005 Pa (1.26E-007 mm Hg) Log Koa (Koawin est ): 14.062 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.179 Octanol/air (Koa) model: 28.3 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.866 Mackay model : 0.935 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 95.4252 E-12 cm3/molecule-sec Half-Life = 0.112 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.345 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 13.650000 E-17 cm3/molecule-sec Half-Life = 0.084 Days (at 7E11 mol/cm3) Half-Life = 2.015 Hrs Fraction sorbed to airborne particulates (phi): 0.9 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5.107E+004 Log Koc: 4.708 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.249E-005 L/mol-sec Kb Half-Life at pH 8: 675.915 years Kb Half-Life at pH 7: 6759.149 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.801 (BCF = 6319) log Kow used: 5.85 (estimated) Volatilization from Water: Henry LC: 1.5E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.701E+006 hours (3.209E+005 days) Half-Life from Model Lake : 8.401E+007 hours (3.501E+006 days) Removal In Wastewater Treatment: Total removal: 91.39 percent Total biodegradation: 0.76 percent Total sludge adsorption: 90.63 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 0.00323 1.15 1000 Water 2.96 1.44e+003 1000 Soil 50.2 2.88e+003 1000 Sediment 46.9 1.3e+004 0 Persistence Time: 4.57e+003 hr
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