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4-(1-Benzofuran-2-ylcarbonyl)-5-(3-ethoxy-4-hydroxyphenyl)-3-hydroxy-1-[2-(4-morpholinyl)ethyl]-1,5-dihydro-2H-pyrrol-2-one
CCOc1cc(ccc1O)C2C(=C(C(=O)N2CCN3CCOCC3)O)C(=O)c4cc5ccccc5o4
InChI=1S/C27H28N2O7/c1-2-35-21-16-18(7-8-19(21)30)24-23(25(31)22-15-17-5-3-4-6-20(17)36-22)26(32)27(33)29(24)10-9-28-11-13-34-14-12-28/h3-8,15-16,24,30,32H,2,9-14H2,1H3
GWTXJUUIARYKCQ-UHFFFAOYSA-N
CSID:3588489, http://www.chemspider.com/Chemical-Structure.3588489.html (accessed 16:10, Apr 24, 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) = 0.77 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 705.78 (Adapted Stein & Brown method) Melting Pt (deg C): 308.72 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.03E-020 (Modified Grain method) Subcooled liquid VP: 6.1E-017 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): 176.2 log Kow used: 0.77 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4843.5 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Phenols Vinyl/Allyl Ketones Acrylamides Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.45E-025 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.482E-022 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.77 (KowWin est) Log Kaw used: -22.740 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 23.510 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5839 Biowin2 (Non-Linear Model) : 0.0421 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9288 (months ) Biowin4 (Primary Survey Model) : 3.2689 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1120 Biowin6 (MITI Non-Linear Model): 0.0097 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.2763 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): 8.13E-015 Pa (6.1E-017 mm Hg) Log Koa (Koawin est ): 23.510 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.69E+008 Octanol/air (Koa) model: 7.94E+010 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 = 265.3566 E-12 cm3/molecule-sec Half-Life = 0.040 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 29.022 Min 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 : 6422 Log Koc: 3.808 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 = 0.500 (BCF = 3.162) log Kow used: 0.77 (estimated) Volatilization from Water: Henry LC: 4.45E-025 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.92E+021 hours (1.217E+020 days) Half-Life from Model Lake : 3.185E+022 hours (1.327E+021 days) Removal In Wastewater Treatment: Total removal: 1.87 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.78 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 1.71e-007 0.93 1000 Water 45.6 1.44e+003 1000 Soil 54.3 2.88e+003 1000 Sediment 0.0938 1.3e+004 0 Persistence Time: 1.24e+003 hr
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