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- Double-bond stereo
Methyl (2Z)-3-(2,4-dichloro-5-fluorophenyl)-3-oxo-2-(2-pyrrolidinylidene)propanoate
O=C(OC)C(\C(=O)c1cc(F)c(Cl)cc1Cl)=C2\CCCN2
InChI=1S/C14H12Cl2FNO3/c1-21-14(20)12(11-3-2-4-18-11)13(19)7-5-10(17)9(16)6-8(7)15/h5-6,18H,2-4H2,1H3/b12-11-
VEKZPXVXRDHASA-QXMHVHEDSA-N
CSID:10544558, http://www.chemspider.com/Chemical-Structure.10544558.html (accessed 22:32, Jun 26, 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) = 2.96 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 399.05 (Adapted Stein & Brown method) Melting Pt (deg C): 157.00 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.91E-007 (Modified Grain method) Subcooled liquid VP: 8.77E-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): 241.1 log Kow used: 2.96 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5958.2 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Aliphatic Amines Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.15E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.088E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.96 (KowWin est) Log Kaw used: -10.056 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.016 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.2506 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7872 (months ) Biowin4 (Primary Survey Model) : 3.3013 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3245 Biowin6 (MITI Non-Linear Model): 0.0005 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6417 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): 0.00117 Pa (8.77E-006 mm Hg) Log Koa (Koawin est ): 13.016 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00257 Octanol/air (Koa) model: 2.55 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0848 Mackay model : 0.17 Octanol/air (Koa) model: 0.995 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 80.0769 E-12 cm3/molecule-sec Half-Life = 0.134 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.603 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec Half-Life = 1.007 Days (at 7E11 mol/cm3) Half-Life = 24.179 Hrs Fraction sorbed to airborne particulates (phi): 0.128 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1288 Log Koc: 3.110 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.069E-003 L/mol-sec Kb Half-Life at pH 8: 10.614 years Kb Half-Life at pH 7: 106.143 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.737 (BCF = 5.454) log Kow used: 2.96 (estimated) Volatilization from Water: Henry LC: 2.15E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.963E+008 hours (2.068E+007 days) Half-Life from Model Lake : 5.414E+009 hours (2.256E+008 days) Removal In Wastewater Treatment: Total removal: 5.36 percent Total biodegradation: 0.12 percent Total sludge adsorption: 5.24 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 1.23e-005 2.83 1000 Water 10.9 1.44e+003 1000 Soil 88.8 2.88e+003 1000 Sediment 0.249 1.3e+004 0 Persistence Time: 2.66e+003 hr
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