Try beta.chemspider
5-(3,4-Dichlorophenyl)-4-(4-ethoxybenzoyl)-3-hydroxy-1-(2-methoxyethyl)-1,5-dihydro-2H-pyrrol-2-one
CCOc1ccc(cc1)C(=O)C2=C(C(=O)N(C2c3ccc(c(c3)Cl)Cl)CCOC)O
InChI=1S/C22H21Cl2NO5/c1-3-30-15-7-4-13(5-8-15)20(26)18-19(14-6-9-16(23)17(24)12-14)25(10-11-29-2)22(28)21(18)27/h4-9,12,19,27H,3,10-11H2,1-2H3
KWCCBMCMIKPWAG-UHFFFAOYSA-N
CSID:11887598, http://www.chemspider.com/Chemical-Structure.11887598.html (accessed 23:13, May 21, 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) = 2.91 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 598.00 (Adapted Stein & Brown method) Melting Pt (deg C): 258.38 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.79E-016 (Modified Grain method) Subcooled liquid VP: 1.7E-013 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): 4.84 log Kow used: 2.91 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.6277 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ketones Acrylamides Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.31E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.864E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.91 (KowWin est) Log Kaw used: -14.469 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.379 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3286 Biowin2 (Non-Linear Model) : 0.0053 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8073 (months ) Biowin4 (Primary Survey Model) : 3.2474 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1838 Biowin6 (MITI Non-Linear Model): 0.0105 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.5908 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): 2.27E-011 Pa (1.7E-013 mm Hg) Log Koa (Koawin est ): 17.379 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.32E+005 Octanol/air (Koa) model: 5.87E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 81.6723 E-12 cm3/molecule-sec Half-Life = 0.131 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.572 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): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 344.6 Log Koc: 2.537 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Rate constants can NOT be estimated for this structure! Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.702 (BCF = 5.032) log Kow used: 2.91 (estimated) Volatilization from Water: Henry LC: 8.31E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.495E+013 hours (6.23E+011 days) Half-Life from Model Lake : 1.631E+014 hours (6.796E+012 days) Removal In Wastewater Treatment: Total removal: 4.99 percent Total biodegradation: 0.12 percent Total sludge adsorption: 4.88 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 0.00376 2.78 1000 Water 11.4 1.44e+003 1000 Soil 88.3 2.88e+003 1000 Sediment 0.232 1.3e+004 0 Persistence Time: 2.55e+003 hr
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