- Double-bond stereo
Methyl (4Z)-4-(4-chlorobenzylidene)-2-methyl-5-oxo-4,5-dihydro-1H-pyrrole-3-carboxylate
CC1=C(/C(=C/c2ccc(cc2)Cl)/C(=O)N1)C(=O)OC
InChI=1S/C14H12ClNO3/c1-8-12(14(18)19-2)11(13(17)16-8)7-9-3-5-10(15)6-4-9/h3-7H,1-2H3,(H,16,17)/b11-7-
XWEGQRIGGWMDJQ-XFFZJAGNSA-N
CSID:4449465, http://www.chemspider.com/Chemical-Structure.4449465.html (accessed 07:05, Apr 20, 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) = 2.30 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 436.93 (Adapted Stein & Brown method) Melting Pt (deg C): 183.14 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.32E-008 (Modified Grain method) Subcooled liquid VP: 1.04E-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): 180.7 log Kow used: 2.30 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1411 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Acrylamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.84E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.691E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.30 (KowWin est) Log Kaw used: -10.442 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.742 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8172 Biowin2 (Non-Linear Model) : 0.9786 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4649 (weeks-months) Biowin4 (Primary Survey Model) : 3.7161 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4024 Biowin6 (MITI Non-Linear Model): 0.1382 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5766 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): 0.000139 Pa (1.04E-006 mm Hg) Log Koa (Koawin est ): 12.742 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0216 Octanol/air (Koa) model: 1.36 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.439 Mackay model : 0.634 Octanol/air (Koa) model: 0.991 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 28.0907 E-12 cm3/molecule-sec Half-Life = 0.381 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.569 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 63.180000 E-17 cm3/molecule-sec Half-Life = 0.018 Days (at 7E11 mol/cm3) Half-Life = 26.120 Min Fraction sorbed to airborne particulates (phi): 0.536 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1505 Log Koc: 3.177 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 = 1.068 (BCF = 11.7) log Kow used: 2.30 (estimated) Volatilization from Water: Henry LC: 8.84E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.104E+009 hours (4.599E+007 days) Half-Life from Model Lake : 1.204E+010 hours (5.017E+008 days) Removal In Wastewater Treatment: Total removal: 2.64 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.54 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 1.58e-005 0.416 1000 Water 18.3 900 1000 Soil 81.6 1.8e+003 1000 Sediment 0.107 8.1e+003 0 Persistence Time: 1.57e+003 hr
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