5-(3-Chlorophenyl)-3-hydroxy-4-(5-methyl-2-furoyl)-1-(tetrahydro-2-furanylmethyl)-1,5-dihydro-2H-pyrrol-2-one
Cc1ccc(o1)C(=O)C2=C(C(=O)N(C2c3cccc(c3)Cl)CC4CCCO4)O
InChI=1S/C21H20ClNO5/c1-12-7-8-16(28-12)19(24)17-18(13-4-2-5-14(22)10-13)23(21(26)20(17)25)11-15-6-3-9-27-15/h2,4-5,7-8,10,15,18,25H,3,6,9,11H2,1H3
PATGTGZENOSISQ-UHFFFAOYSA-N
CSID:4233840, http://www.chemspider.com/Chemical-Structure.4233840.html (accessed 05:53, Mar 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) = 2.16 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 565.49 (Adapted Stein & Brown method) Melting Pt (deg C): 243.19 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.69E-015 (Modified Grain method) Subcooled liquid VP: 1.77E-012 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): 42.61 log Kow used: 2.16 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 82.58 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 : 1.54E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.543E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.16 (KowWin est) Log Kaw used: -14.201 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.361 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4568 Biowin2 (Non-Linear Model) : 0.0146 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1043 (months ) Biowin4 (Primary Survey Model) : 3.3370 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1318 Biowin6 (MITI Non-Linear Model): 0.0124 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.8563 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): 2.36E-010 Pa (1.77E-012 mm Hg) Log Koa (Koawin est ): 16.361 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.27E+004 Octanol/air (Koa) model: 5.64E+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 = 157.6087 E-12 cm3/molecule-sec Half-Life = 0.068 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.814 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 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 : 484.6 Log Koc: 2.685 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 = 0.124 (BCF = 1.329) log Kow used: 2.16 (estimated) Volatilization from Water: Henry LC: 1.54E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.621E+012 hours (3.176E+011 days) Half-Life from Model Lake : 8.314E+013 hours (3.464E+012 days) Removal In Wastewater Treatment: Total removal: 2.42 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.32 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 0.000821 1.53 1000 Water 20 1.44e+003 1000 Soil 79.9 2.88e+003 1000 Sediment 0.0974 1.3e+004 0 Persistence Time: 2.03e+003 hr
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