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4-(3-Chloro-4-ethoxybenzoyl)-3-hydroxy-1-(3-isopropoxypropyl)-5-phenyl-1,5-dihydro-2H-pyrrol-2-one
CCOc1ccc(cc1Cl)C(=O)C2=C(C(=O)N(C2c3ccccc3)CCCOC(C)C)O
InChI=1S/C25H28ClNO5/c1-4-31-20-12-11-18(15-19(20)26)23(28)21-22(17-9-6-5-7-10-17)27(25(30)24(21)29)13-8-14-32-16(2)3/h5-7,9-12,15-16,22,29H,4,8,13-14H2,1-3H3
QPMDJRUFSQYJCO-UHFFFAOYSA-N
CSID:12276590, http://www.chemspider.com/Chemical-Structure.12276590.html (accessed 03:09, May 29, 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) = 3.67 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 607.13 (Adapted Stein & Brown method) Melting Pt (deg C): 262.64 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.19E-016 (Modified Grain method) Subcooled liquid VP: 8.75E-014 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): 0.9807 log Kow used: 3.67 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.74476 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 : 2.62E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.346E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.67 (KowWin est) Log Kaw used: -13.970 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.640 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6355 Biowin2 (Non-Linear Model) : 0.1772 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0190 (months ) Biowin4 (Primary Survey Model) : 3.4066 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1623 Biowin6 (MITI Non-Linear Model): 0.0167 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2852 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): 1.17E-011 Pa (8.75E-014 mm Hg) Log Koa (Koawin est ): 17.640 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.57E+005 Octanol/air (Koa) model: 1.07E+005 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 = 78.1358 E-12 cm3/molecule-sec Half-Life = 0.137 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.643 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 : 1119 Log Koc: 3.049 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 = 1.283 (BCF = 19.2) log Kow used: 3.67 (estimated) Volatilization from Water: Henry LC: 2.62E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.782E+012 hours (1.993E+011 days) Half-Life from Model Lake : 5.217E+013 hours (2.174E+012 days) Removal In Wastewater Treatment: Total removal: 17.51 percent Total biodegradation: 0.22 percent Total sludge adsorption: 17.29 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 0.0171 2.89 1000 Water 10 1.44e+003 1000 Soil 88.7 2.88e+003 1000 Sediment 1.32 1.3e+004 0 Persistence Time: 2.47e+003 hr
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