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- Double-bond stereo
Dimethyl (3Z)-3-[1-(3-chlorophenyl)propylidene]-4-(2-methoxy-2-oxoethyl)-1,1-cyclopentanedicarboxylate
O=C(OC)C2(C(=O)OC)CC(=C(\c1cccc(Cl)c1)CC)\C(CC(=O)OC)C2
InChI=1S/C21H25ClO6/c1-5-16(13-7-6-8-15(22)9-13)17-12-21(19(24)27-3,20(25)28-4)11-14(17)10-18(23)26-2/h6-9,14H,5,10-12H2,1-4H3/b17-16-
OXLDTLWFMRGHRK-MSUUIHNZSA-N
CSID:9421865, http://www.chemspider.com/Chemical-Structure.9421865.html (accessed 16:38, Apr 30, 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) = 5.34 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 434.00 (Adapted Stein & Brown method) Melting Pt (deg C): 142.91 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.84E-008 (Modified Grain method) Subcooled liquid VP: 1.22E-006 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): 0.07484 log Kow used: 5.34 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.66225 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.46E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.636E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.34 (KowWin est) Log Kaw used: -8.224 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.564 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7091 Biowin2 (Non-Linear Model) : 0.9967 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2975 (weeks-months) Biowin4 (Primary Survey Model) : 3.6259 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7860 Biowin6 (MITI Non-Linear Model): 0.5002 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2335 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): 0.000163 Pa (1.22E-006 mm Hg) Log Koa (Koawin est ): 13.564 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0184 Octanol/air (Koa) model: 8.99 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.4 Mackay model : 0.596 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 116.9178 E-12 cm3/molecule-sec Half-Life = 0.091 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.098 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 576.712463 E-17 cm3/molecule-sec Half-Life = 0.002 Days (at 7E11 mol/cm3) Half-Life = 2.861 Min Fraction sorbed to airborne particulates (phi): 0.498 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.227E+005 Log Koc: 5.089 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.021E-002 L/mol-sec Kb Half-Life at pH 8: 265.524 days Kb Half-Life at pH 7: 7.270 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.409 (BCF = 2562) log Kow used: 5.34 (estimated) Volatilization from Water: Henry LC: 1.46E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.109E+006 hours (3.379E+005 days) Half-Life from Model Lake : 8.846E+007 hours (3.686E+006 days) Removal In Wastewater Treatment: Total removal: 85.90 percent Total biodegradation: 0.73 percent Total sludge adsorption: 85.17 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 0.000675 0.0467 1000 Water 7.52 900 1000 Soil 57.3 1.8e+003 1000 Sediment 35.1 8.1e+003 0 Persistence Time: 2.04e+003 hr
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