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4-(1-Benzofuran-2-ylcarbonyl)-1-(2-furylmethyl)-3-hydroxy-5-(3-pyridinyl)-1,5-dihydro-2H-pyrrol-2-one
c1ccc2c(c1)cc(o2)C(=O)C3=C(C(=O)N(C3c4cccnc4)Cc5ccco5)O
InChI=1S/C23H16N2O5/c26-21(18-11-14-5-1-2-8-17(14)30-18)19-20(15-6-3-9-24-12-15)25(23(28)22(19)27)13-16-7-4-10-29-16/h1-12,20,27H,13H2
YZWFCKZXQZSFML-UHFFFAOYSA-N
CSID:2218092, http://www.chemspider.com/Chemical-Structure.2218092.html (accessed 14:52, 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) = 1.51 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 610.28 (Adapted Stein & Brown method) Melting Pt (deg C): 264.11 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.67E-016 (Modified Grain method) Subcooled liquid VP: 6.96E-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): 3108 log Kow used: 1.51 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 510.48 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 : 1.27E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.831E-020 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.51 (KowWin est) Log Kaw used: -16.285 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.795 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7781 Biowin2 (Non-Linear Model) : 0.2771 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1835 (months ) Biowin4 (Primary Survey Model) : 3.5640 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0739 Biowin6 (MITI Non-Linear Model): 0.0055 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4693 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): 9.28E-012 Pa (6.96E-014 mm Hg) Log Koa (Koawin est ): 17.795 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.23E+005 Octanol/air (Koa) model: 1.53E+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 = 173.0515 E-12 cm3/molecule-sec Half-Life = 0.062 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.742 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 : 3.77E+004 Log Koc: 4.576 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 = -0.376 (BCF = 0.4208) log Kow used: 1.51 (estimated) Volatilization from Water: Henry LC: 1.27E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.225E+014 hours (3.844E+013 days) Half-Life from Model Lake : 1.006E+016 hours (4.193E+014 days) Removal In Wastewater Treatment: Total removal: 1.98 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.88 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 0.000268 1.4 1000 Water 34.4 1.44e+003 1000 Soil 65.5 2.88e+003 1000 Sediment 0.0889 1.3e+004 0 Persistence Time: 1.5e+003 hr
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