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3-Hydroxy-4-(4-methoxy-3-methylbenzoyl)-1-[3-(4-morpholinyl)propyl]-5-(2-thienyl)-1,5-dihydro-2H-pyrrol-2-one
Cc1cc(ccc1OC)C(=O)C2=C(C(=O)N(C2c3cccs3)CCCN4CCOCC4)O
InChI=1S/C24H28N2O5S/c1-16-15-17(6-7-18(16)30-2)22(27)20-21(19-5-3-14-32-19)26(24(29)23(20)28)9-4-8-25-10-12-31-13-11-25/h3,5-7,14-15,21,28H,4,8-13H2,1-2H3
SPPSSWPOSOPSTM-UHFFFAOYSA-N
CSID:10841160, http://www.chemspider.com/Chemical-Structure.10841160.html (accessed 19:44, May 14, 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) = 1.57 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 637.52 (Adapted Stein & Brown method) Melting Pt (deg C): 276.84 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.58E-017 (Modified Grain method) Subcooled liquid VP: 9.51E-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): 61.23 log Kow used: 1.57 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 607.75 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Vinyl/Allyl Ketones Thiophenes Acrylamides Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.63E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.550E-019 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.57 (KowWin est) Log Kaw used: -17.969 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.538 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5399 Biowin2 (Non-Linear Model) : 0.0500 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8771 (months ) Biowin4 (Primary Survey Model) : 3.2125 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1798 Biowin6 (MITI Non-Linear Model): 0.0178 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.5379 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): 1.27E-012 Pa (9.51E-015 mm Hg) Log Koa (Koawin est ): 19.538 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.37E+006 Octanol/air (Koa) model: 8.47E+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 = 238.9373 E-12 cm3/molecule-sec Half-Life = 0.045 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.537 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 : 578.4 Log Koc: 2.762 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 = -0.327 (BCF = 0.4705) log Kow used: 1.57 (estimated) Volatilization from Water: Henry LC: 2.63E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.757E+016 hours (1.982E+015 days) Half-Life from Model Lake : 5.189E+017 hours (2.162E+016 days) Removal In Wastewater Treatment: Total removal: 2.00 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 4.29e-005 1.03 1000 Water 33.1 1.44e+003 1000 Soil 66.9 2.88e+003 1000 Sediment 0.0885 1.3e+004 0 Persistence Time: 1.54e+003 hr
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