Methyl 4-(4-acetoxyphenyl)-2-methyl-5-oxo-1,4,5,6,7,8-hexahydro-3-quinolinecarboxylate
CC1=C(C(C2=C(N1)CCCC2=O)c3ccc(cc3)OC(=O)C)C(=O)OC
InChI=1S/C20H21NO5/c1-11-17(20(24)25-3)18(19-15(21-11)5-4-6-16(19)23)13-7-9-14(10-8-13)26-12(2)22/h7-10,18,21H,4-6H2,1-3H3
XKXDNPJVRDCWPK-UHFFFAOYSA-N
CSID:2123934, http://www.chemspider.com/Chemical-Structure.2123934.html (accessed 12:56, 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) = 1.99 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 458.20 (Adapted Stein & Brown method) Melting Pt (deg C): 180.40 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.42E-009 (Modified Grain method) Subcooled liquid VP: 3.07E-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): 1159 log Kow used: 1.99 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 677.42 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Aliphatic Amines Esters Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.69E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.994E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.99 (KowWin est) Log Kaw used: -11.821 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.811 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1420 Biowin2 (Non-Linear Model) : 0.9994 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6213 (weeks-months) Biowin4 (Primary Survey Model) : 3.7454 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5769 Biowin6 (MITI Non-Linear Model): 0.3139 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0967 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): 4.09E-005 Pa (3.07E-007 mm Hg) Log Koa (Koawin est ): 13.811 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0733 Octanol/air (Koa) model: 15.9 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.726 Mackay model : 0.854 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 155.3877 E-12 cm3/molecule-sec Half-Life = 0.069 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.826 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): 0.79 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 785.7 Log Koc: 2.895 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 8.501E-001 L/mol-sec Kb Half-Life at pH 8: 9.437 days Kb Half-Life at pH 7: 94.368 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.836 (BCF = 6.854) log Kow used: 1.99 (estimated) Volatilization from Water: Henry LC: 3.69E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.991E+010 hours (1.246E+009 days) Half-Life from Model Lake : 3.263E+011 hours (1.36E+010 days) Removal In Wastewater Treatment: Total removal: 2.24 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.14 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 1.61e-006 0.73 1000 Water 23.2 900 1000 Soil 76.7 1.8e+003 1000 Sediment 0.0885 8.1e+003 0 Persistence Time: 1.42e+003 hr
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