Ethyl 2-methyl-4-(5-methyl-2-furyl)-5-oxo-7-phenyl-1,4,5,6,7,8-hexahydro-3-quinolinecarboxylate
CCOC(=O)C1=C(NC2=C(C1c3ccc(o3)C)C(=O)CC(C2)c4ccccc4)C
InChI=1S/C24H25NO4/c1-4-28-24(27)21-15(3)25-18-12-17(16-8-6-5-7-9-16)13-19(26)22(18)23(21)20-11-10-14(2)29-20/h5-11,17,23,25H,4,12-13H2,1-3H3
PPTGZLJDDUQLIG-UHFFFAOYSA-N
CSID:2123441, http://www.chemspider.com/Chemical-Structure.2123441.html (accessed 07:09, Mar 29, 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) = 4.78 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 509.43 (Adapted Stein & Brown method) Melting Pt (deg C): 217.00 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.42E-010 (Modified Grain method) Subcooled liquid VP: 1.58E-008 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): 2.902 log Kow used: 4.78 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.4078 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Aliphatic Amines Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.62E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.520E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.78 (KowWin est) Log Kaw used: -10.830 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.610 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1881 Biowin2 (Non-Linear Model) : 0.9967 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2737 (weeks-months) Biowin4 (Primary Survey Model) : 3.3323 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2114 Biowin6 (MITI Non-Linear Model): 0.0405 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5642 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): 2.11E-006 Pa (1.58E-008 mm Hg) Log Koa (Koawin est ): 15.610 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.42 Octanol/air (Koa) model: 1E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.981 Mackay model : 0.991 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 292.5479 E-12 cm3/molecule-sec Half-Life = 0.037 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 26.324 Min Ozone Reaction: OVERALL Ozone Rate Constant = 14.787499 E-17 cm3/molecule-sec Half-Life = 0.077 Days (at 7E11 mol/cm3) Half-Life = 1.860 Hrs Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.986 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.808E+005 Log Koc: 5.257 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.954E-003 L/mol-sec Kb Half-Life at pH 8: 11.238 years Kb Half-Life at pH 7: 112.381 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.982 (BCF = 960.4) log Kow used: 4.78 (estimated) Volatilization from Water: Henry LC: 3.62E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.2E+009 hours (1.333E+008 days) Half-Life from Model Lake : 3.491E+010 hours (1.455E+009 days) Removal In Wastewater Treatment: Total removal: 69.53 percent Total biodegradation: 0.62 percent Total sludge adsorption: 68.91 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 0.000188 0.596 1000 Water 9.14 900 1000 Soil 78 1.8e+003 1000 Sediment 12.9 8.1e+003 0 Persistence Time: 2.09e+003 hr
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