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4-Acetyl-1-(2-furylmethyl)-3-hydroxy-5-(4-nitrophenyl)-1,5-dihydro-2H-pyrrol-2-one
CC(=O)C1=C(C(=O)N(C1c2ccc(cc2)[N+](=O)[O-])Cc3ccco3)O
InChI=1S/C17H14N2O6/c1-10(20)14-15(11-4-6-12(7-5-11)19(23)24)18(17(22)16(14)21)9-13-3-2-8-25-13/h2-8,15,21H,9H2,1H3
MBJZLKRKNDUXQH-UHFFFAOYSA-N
CSID:491968, http://www.chemspider.com/Chemical-Structure.491968.html (accessed 18:24, May 22, 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) = 1.62 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 537.23 (Adapted Stein & Brown method) Melting Pt (deg C): 229.99 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.39E-014 (Modified Grain method) Subcooled liquid VP: 1.34E-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): 115.3 log Kow used: 1.62 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 50.585 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 : 1.99E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.277E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.62 (KowWin est) Log Kaw used: -14.090 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.710 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6553 Biowin2 (Non-Linear Model) : 0.2680 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3564 (weeks-months) Biowin4 (Primary Survey Model) : 3.5581 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0958 Biowin6 (MITI Non-Linear Model): 0.0024 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9268 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): 1.79E-009 Pa (1.34E-011 mm Hg) Log Koa (Koawin est ): 15.710 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.68E+003 Octanol/air (Koa) model: 1.26E+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 = 160.0265 E-12 cm3/molecule-sec Half-Life = 0.067 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.802 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 : 309.6 Log Koc: 2.491 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 = 0.550 (BCF = 3.549) log Kow used: 1.62 (estimated) Volatilization from Water: Henry LC: 1.99E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.443E+012 hours (2.268E+011 days) Half-Life from Model Lake : 5.938E+013 hours (2.474E+012 days) Removal In Wastewater Treatment: Total removal: 2.01 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.92 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 0.00022 1.36 1000 Water 30.5 900 1000 Soil 69.4 1.8e+003 1000 Sediment 0.0831 8.1e+003 0 Persistence Time: 1.24e+003 hr
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