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4-Acetyl-5-(3-fluorophenyl)-3-hydroxy-1-(4-hydroxyphenyl)-1,5-dihydro-2H-pyrrol-2-one
CC(=O)C1=C(C(=O)N(C1c2cccc(c2)F)c3ccc(cc3)O)O
InChI=1S/C18H14FNO4/c1-10(21)15-16(11-3-2-4-12(19)9-11)20(18(24)17(15)23)13-5-7-14(22)8-6-13/h2-9,16,22-23H,1H3
NMZKQWZQSHTDQX-UHFFFAOYSA-N
CSID:2164404, http://www.chemspider.com/Chemical-Structure.2164404.html (accessed 06:17, Jun 17, 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) = 1.86 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 522.26 (Adapted Stein & Brown method) Melting Pt (deg C): 223.00 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.95E-013 (Modified Grain method) Subcooled liquid VP: 3.88E-011 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): 218.5 log Kow used: 1.86 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 931.48 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Vinyl/Allyl Ketones Acrylamides Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.78E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.815E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.86 (KowWin est) Log Kaw used: -14.138 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.998 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2732 Biowin2 (Non-Linear Model) : 0.0004 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2086 (months ) Biowin4 (Primary Survey Model) : 3.7413 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2819 Biowin6 (MITI Non-Linear Model): 0.0016 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7201 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): 5.17E-009 Pa (3.88E-011 mm Hg) Log Koa (Koawin est ): 15.998 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 580 Octanol/air (Koa) model: 2.44E+003 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 = 63.3512 E-12 cm3/molecule-sec Half-Life = 0.169 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.026 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 3.071250 E-17 cm3/molecule-sec Half-Life = 0.373 Days (at 7E11 mol/cm3) Half-Life = 8.955 Hrs Reaction With Nitrate Radicals May Be Important! 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 : 159.9 Log Koc: 2.204 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 = 0.732 (BCF = 5.4) log Kow used: 1.86 (estimated) Volatilization from Water: Henry LC: 1.78E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.951E+012 hours (2.479E+011 days) Half-Life from Model Lake : 6.492E+013 hours (2.705E+012 days) Removal In Wastewater Treatment: Total removal: 2.14 percent Total biodegradation: 0.09 percent Total sludge adsorption: 2.04 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 4.62e-005 2.79 1000 Water 26.3 1.44e+003 1000 Soil 73.6 2.88e+003 1000 Sediment 0.0891 1.3e+004 0 Persistence Time: 1.76e+003 hr
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