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3-Hydroxy-4-(2-methyl-4-propoxybenzoyl)-1-[3-(4-morpholinyl)propyl]-5-phenyl-1,5-dihydro-2H-pyrrol-2-one
CCCOc1ccc(c(c1)C)C(=O)C2=C(C(=O)N(C2c3ccccc3)CCCN4CCOCC4)O
InChI=1S/C28H34N2O5/c1-3-16-35-22-10-11-23(20(2)19-22)26(31)24-25(21-8-5-4-6-9-21)30(28(33)27(24)32)13-7-12-29-14-17-34-18-15-29/h4-6,8-11,19,25,32H,3,7,12-18H2,1-2H3
KBYQEHOYVQLREZ-UHFFFAOYSA-N
CSID:12234525, http://www.chemspider.com/Chemical-Structure.12234525.html (accessed 13:03, Apr 25, 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) = 2.74 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 655.01 (Adapted Stein & Brown method) Melting Pt (deg C): 285.01 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.46E-018 (Modified Grain method) Subcooled liquid VP: 2.63E-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): 4.515 log Kow used: 2.74 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 21.514 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 : 8.54E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.826E-019 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.74 (KowWin est) Log Kaw used: -17.457 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.197 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6575 Biowin2 (Non-Linear Model) : 0.1886 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8504 (months ) Biowin4 (Primary Survey Model) : 3.1856 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2296 Biowin6 (MITI Non-Linear Model): 0.0280 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.4586 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): 3.51E-013 Pa (2.63E-015 mm Hg) Log Koa (Koawin est ): 20.197 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 8.56E+006 Octanol/air (Koa) model: 3.86E+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 = 257.7131 E-12 cm3/molecule-sec Half-Life = 0.042 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 29.883 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 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 : 3629 Log Koc: 3.560 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 = 0.567 (BCF = 3.692) log Kow used: 2.74 (estimated) Volatilization from Water: Henry LC: 8.54E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.5E+016 hours (6.249E+014 days) Half-Life from Model Lake : 1.636E+017 hours (6.817E+015 days) Removal In Wastewater Treatment: Total removal: 4.00 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.89 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 0.000316 0.957 1000 Water 12.4 1.44e+003 1000 Soil 87.5 2.88e+003 1000 Sediment 0.172 1.3e+004 0 Persistence Time: 2.52e+003 hr
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