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2-(4-Chlorophenyl)-2-oxoethyl 4-(4-chlorophenyl)-4-oxobutanoate
c1cc(ccc1C(=O)CCC(=O)OCC(=O)c2ccc(cc2)Cl)Cl
InChI=1S/C18H14Cl2O4/c19-14-5-1-12(2-6-14)16(21)9-10-18(23)24-11-17(22)13-3-7-15(20)8-4-13/h1-8H,9-11H2
PVEWJKDRSYECMP-UHFFFAOYSA-N
CSID:1362801, http://www.chemspider.com/Chemical-Structure.1362801.html (accessed 19:21, Jun 5, 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) = 3.84 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 449.17 (Adapted Stein & Brown method) Melting Pt (deg C): 178.76 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.3E-008 (Modified Grain method) Subcooled liquid VP: 5.15E-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): 2.657 log Kow used: 3.84 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 9.013 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.61E-011 atm-m3/mole Group Method: 2.81E-012 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 2.351E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.84 (KowWin est) Log Kaw used: -9.182 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.022 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3967 Biowin2 (Non-Linear Model) : 0.0459 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0741 (months ) Biowin4 (Primary Survey Model) : 3.1747 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4312 Biowin6 (MITI Non-Linear Model): 0.1097 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2659 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): 6.87E-005 Pa (5.15E-007 mm Hg) Log Koa (Koawin est ): 13.022 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0437 Octanol/air (Koa) model: 2.58 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.612 Mackay model : 0.778 Octanol/air (Koa) model: 0.995 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 5.6124 E-12 cm3/molecule-sec Half-Life = 1.906 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 22.869 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.695 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 810.1 Log Koc: 2.909 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 7.381E-001 L/mol-sec Kb Half-Life at pH 8: 10.869 days Kb Half-Life at pH 7: 108.688 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.413 (BCF = 25.9) log Kow used: 3.84 (estimated) Volatilization from Water: Henry LC: 1.61E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.95E+007 hours (2.896E+006 days) Half-Life from Model Lake : 7.581E+008 hours (3.159E+007 days) Removal In Wastewater Treatment: Total removal: 23.33 percent Total biodegradation: 0.27 percent Total sludge adsorption: 23.06 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 0.000234 45.7 1000 Water 8.69 1.44e+003 1000 Soil 89.5 2.88e+003 1000 Sediment 1.76 1.3e+004 0 Persistence Time: 2.89e+003 hr
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