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- Double-bond stereo
Methyl 3-[(3E)-3-(4-methoxybenzylidene)-2-oxo-5-phenyl-2,3-dihydro-1H-pyrrol-1-yl]benzoate
COc1ccc(cc1)/C=C/2\C=C(N(C2=O)c3cccc(c3)C(=O)OC)c4ccccc4
InChI=1S/C26H21NO4/c1-30-23-13-11-18(12-14-23)15-21-17-24(19-7-4-3-5-8-19)27(25(21)28)22-10-6-9-20(16-22)26(29)31-2/h3-17H,1-2H3/b21-15+
UIVXIMKDWUUMIH-RCCKNPSSSA-N
CSID:894510, http://www.chemspider.com/Chemical-Structure.894510.html (accessed 06:58, Apr 27, 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) = 4.81 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 566.93 (Adapted Stein & Brown method) Melting Pt (deg C): 243.86 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.27E-012 (Modified Grain method) Subcooled liquid VP: 5.33E-010 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): 0.2026 log Kow used: 4.81 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.20647 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Acrylamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.47E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.066E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.81 (KowWin est) Log Kaw used: -11.738 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.548 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1960 Biowin2 (Non-Linear Model) : 0.9997 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3398 (weeks-months) Biowin4 (Primary Survey Model) : 3.7705 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2737 Biowin6 (MITI Non-Linear Model): 0.0456 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7105 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): 7.11E-008 Pa (5.33E-010 mm Hg) Log Koa (Koawin est ): 16.548 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 42.2 Octanol/air (Koa) model: 8.67E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 80.4438 E-12 cm3/molecule-sec Half-Life = 0.133 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.596 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 116.639999 E-17 cm3/molecule-sec Half-Life = 0.010 Days (at 7E11 mol/cm3) Half-Life = 14.148 Min Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 9.735E+004 Log Koc: 4.988 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.790E-001 L/mol-sec Kb Half-Life at pH 8: 44.821 days Kb Half-Life at pH 7: 1.227 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.004 (BCF = 1010) log Kow used: 4.81 (estimated) Volatilization from Water: Henry LC: 4.47E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.657E+010 hours (1.107E+009 days) Half-Life from Model Lake : 2.898E+011 hours (1.208E+010 days) Removal In Wastewater Treatment: Total removal: 70.78 percent Total biodegradation: 0.63 percent Total sludge adsorption: 70.15 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 0.000711 0.22 1000 Water 9.36 900 1000 Soil 76.5 1.8e+003 1000 Sediment 14.1 8.1e+003 0 Persistence Time: 2.01e+003 hr
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