Propyl 4-(4-ethylphenyl)-2-methyl-5-oxo-1,4,5,6,7,8-hexahydro-3-quinolinecarboxylate
CCCOC(=O)C1=C(NC2=C(C1c3ccc(cc3)CC)C(=O)CCC2)C
InChI=1S/C22H27NO3/c1-4-13-26-22(25)19-14(3)23-17-7-6-8-18(24)21(17)20(19)16-11-9-15(5-2)10-12-16/h9-12,20,23H,4-8,13H2,1-3H3
WYBIRPIDWVDBFP-UHFFFAOYSA-N
CSID:2123981, http://www.chemspider.com/Chemical-Structure.2123981.html (accessed 18:24, Apr 19, 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) = 4.42 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 472.00 (Adapted Stein & Brown method) Melting Pt (deg C): 199.52 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.01E-009 (Modified Grain method) Subcooled liquid VP: 1.39E-007 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): 10.13 log Kow used: 4.42 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4.3822 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 : 7.91E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.228E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.42 (KowWin est) Log Kaw used: -9.490 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.910 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0235 Biowin2 (Non-Linear Model) : 0.9798 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4105 (weeks-months) Biowin4 (Primary Survey Model) : 3.4507 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2820 Biowin6 (MITI Non-Linear Model): 0.0803 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3383 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): 1.85E-005 Pa (1.39E-007 mm Hg) Log Koa (Koawin est ): 13.910 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.162 Octanol/air (Koa) model: 20 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.854 Mackay model : 0.928 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 161.8160 E-12 cm3/molecule-sec Half-Life = 0.066 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.793 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 21.043749 E-17 cm3/molecule-sec Half-Life = 0.054 Days (at 7E11 mol/cm3) Half-Life = 1.307 Hrs Fraction sorbed to airborne particulates (phi): 0.891 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.909E+004 Log Koc: 4.281 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.658E-003 L/mol-sec Kb Half-Life at pH 8: 13.243 years Kb Half-Life at pH 7: 132.432 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.702 (BCF = 503.8) log Kow used: 4.42 (estimated) Volatilization from Water: Henry LC: 7.91E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.392E+008 hours (5.798E+006 days) Half-Life from Model Lake : 1.518E+009 hours (6.325E+007 days) Removal In Wastewater Treatment: Total removal: 51.76 percent Total biodegradation: 0.49 percent Total sludge adsorption: 51.27 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 0.000507 0.717 1000 Water 10.3 900 1000 Soil 83.3 1.8e+003 1000 Sediment 6.43 8.1e+003 0 Persistence Time: 1.94e+003 hr
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