5-[4-(Benzyloxy)phenyl]-4-(2-furoyl)-3-hydroxy-1-[2-(4-morpholinyl)ethyl]-1,5-dihydro-2H-pyrrol-2-one
c1ccc(cc1)COc2ccc(cc2)C3C(=C(C(=O)N3CCN4CCOCC4)O)C(=O)c5ccco5
InChI=1S/C28H28N2O6/c31-26(23-7-4-16-35-23)24-25(30(28(33)27(24)32)13-12-29-14-17-34-18-15-29)21-8-10-22(11-9-21)36-19-20-5-2-1-3-6-20/h1-11,16,25,32H,12-15,17-19H2
XUFJFXIAEQNCGU-UHFFFAOYSA-N
CSID:3091335, http://www.chemspider.com/Chemical-Structure.3091335.html (accessed 23:36, Mar 28, 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) = 1.55 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 672.60 (Adapted Stein & Brown method) Melting Pt (deg C): 293.22 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.45E-019 (Modified Grain method) Subcooled liquid VP: 7.18E-016 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): 40.56 log Kow used: 1.55 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 120.66 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Vinyl/Allyl Ketones Acrylamides Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.66E-021 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.181E-020 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.55 (KowWin est) Log Kaw used: -18.964 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.514 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5981 Biowin2 (Non-Linear Model) : 0.1018 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9033 (months ) Biowin4 (Primary Survey Model) : 3.2398 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0130 Biowin6 (MITI Non-Linear Model): 0.0061 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.4743 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): 9.57E-014 Pa (7.18E-016 mm Hg) Log Koa (Koawin est ): 20.514 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.13E+007 Octanol/air (Koa) model: 8.02E+007 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 = 263.2580 E-12 cm3/molecule-sec Half-Life = 0.041 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 29.253 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 : 7629 Log Koc: 3.882 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 = -0.350 (BCF = 0.447) log Kow used: 1.55 (estimated) Volatilization from Water: Henry LC: 2.66E-021 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.865E+017 hours (2.027E+016 days) Half-Life from Model Lake : 5.307E+018 hours (2.211E+017 days) Removal In Wastewater Treatment: Total removal: 1.99 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.90 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 6.39e-005 0.937 1000 Water 33.5 1.44e+003 1000 Soil 66.4 2.88e+003 1000 Sediment 0.0886 1.3e+004 0 Persistence Time: 1.52e+003 hr
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