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5-(4-Butoxy-3-methoxyphenyl)-4-(2-furoyl)-3-hydroxy-1-[2-(4-morpholinyl)ethyl]-1,5-dihydro-2H-pyrrol-2-one
CCCCOc1ccc(cc1OC)C2C(=C(C(=O)N2CCN3CCOCC3)O)C(=O)c4ccco4
InChI=1S/C26H32N2O7/c1-3-4-13-34-19-8-7-18(17-21(19)32-2)23-22(24(29)20-6-5-14-35-20)25(30)26(31)28(23)10-9-27-11-15-33-16-12-27/h5-8,14,17,23,30H,3-4,9-13,15-16H2,1-2H3
KNKYEKQMIHQDME-UHFFFAOYSA-N
CSID:4369128, http://www.chemspider.com/Chemical-Structure.4369128.html (accessed 15:49, 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) = 0.88 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 646.91 (Adapted Stein & Brown method) Melting Pt (deg C): 281.22 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.01E-018 (Modified Grain method) Subcooled liquid VP: 4.77E-015 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): 160.7 log Kow used: 0.88 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 375.46 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 : 4.57E-021 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.781E-020 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.88 (KowWin est) Log Kaw used: -18.729 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.609 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7122 Biowin2 (Non-Linear Model) : 0.5429 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1303 (months ) Biowin4 (Primary Survey Model) : 3.5869 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3496 Biowin6 (MITI Non-Linear Model): 0.0509 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.3335 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): 6.36E-013 Pa (4.77E-015 mm Hg) Log Koa (Koawin est ): 19.609 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.72E+006 Octanol/air (Koa) model: 9.98E+006 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 = 284.1432 E-12 cm3/molecule-sec Half-Life = 0.038 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 27.103 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 : 864.7 Log Koc: 2.937 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: 0.88 (estimated) Volatilization from Water: Henry LC: 4.57E-021 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.82E+017 hours (1.175E+016 days) Half-Life from Model Lake : 3.076E+018 hours (1.282E+017 days) Removal In Wastewater Treatment: Total removal: 1.88 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 1.86e-005 0.871 1000 Water 44.6 1.44e+003 1000 Soil 55.3 2.88e+003 1000 Sediment 0.0932 1.3e+004 0 Persistence Time: 1.26e+003 hr
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