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3-Hydroxy-4-(4-methoxybenzoyl)-5-[4-(2-methyl-2-propanyl)phenyl]-1-[2-(4-morpholinyl)ethyl]-1,5-dihydro-2H-pyrrol-2-one
CC(C)(C)c1ccc(cc1)C2C(=C(C(=O)N2CCN3CCOCC3)O)C(=O)c4ccc(cc4)OC
InChI=1S/C28H34N2O5/c1-28(2,3)21-9-5-19(6-10-21)24-23(25(31)20-7-11-22(34-4)12-8-20)26(32)27(33)30(24)14-13-29-15-17-35-18-16-29/h5-12,24,32H,13-18H2,1-4H3
YJZPVGOYRZVCRZ-UHFFFAOYSA-N
CSID:10844335, http://www.chemspider.com/Chemical-Structure.10844335.html (accessed 12:58, 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) = 2.63 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 643.41 (Adapted Stein & Brown method) Melting Pt (deg C): 279.59 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.5E-018 (Modified Grain method) Subcooled liquid VP: 6.17E-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): 5.618 log Kow used: 2.63 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 52.952 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]: 1.065E-018 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.63 (KowWin est) Log Kaw used: -17.457 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.087 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2908 Biowin2 (Non-Linear Model) : 0.0038 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6911 (recalcitrant) Biowin4 (Primary Survey Model) : 3.0958 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1087 Biowin6 (MITI Non-Linear Model): 0.0091 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.9560 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): 8.23E-013 Pa (6.17E-015 mm Hg) Log Koa (Koawin est ): 20.087 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.65E+006 Octanol/air (Koa) model: 3E+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 = 216.4027 E-12 cm3/molecule-sec Half-Life = 0.049 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.593 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 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 : 2496 Log Koc: 3.397 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 = 0.482 (BCF = 3.032) log Kow used: 2.63 (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: 3.52 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.42 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 6.41e-005 1.13 1000 Water 10.4 4.32e+003 1000 Soil 89.5 8.64e+003 1000 Sediment 0.122 3.89e+004 0 Persistence Time: 5.19e+003 hr
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