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2-Methoxyethyl 4-(3-ethoxy-4-hydroxyphenyl)-2-methyl-5-oxo-1,4,5,6,7,8-hexahydro-3-quinolinecarboxylate
CCOc1cc(ccc1O)C2C3=C(CCCC3=O)NC(=C2C(=O)OCCOC)C
InChI=1S/C22H27NO6/c1-4-28-18-12-14(8-9-16(18)24)20-19(22(26)29-11-10-27-3)13(2)23-15-6-5-7-17(25)21(15)20/h8-9,12,20,23-24H,4-7,10-11H2,1-3H3
JILHTKWPCKQERL-UHFFFAOYSA-N
CSID:2124184, http://www.chemspider.com/Chemical-Structure.2124184.html (accessed 23:48, Jul 6, 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) = 1.96 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 530.94 (Adapted Stein & Brown method) Melting Pt (deg C): 227.05 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.39E-012 (Modified Grain method) Subcooled liquid VP: 4.99E-010 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): 648.3 log Kow used: 1.96 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4200.2 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Aliphatic Amines Phenols Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.89E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.762E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.96 (KowWin est) Log Kaw used: -16.799 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.759 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8463 Biowin2 (Non-Linear Model) : 0.9128 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3689 (weeks-months) Biowin4 (Primary Survey Model) : 3.5571 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4970 Biowin6 (MITI Non-Linear Model): 0.1563 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0936 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): 6.65E-008 Pa (4.99E-010 mm Hg) Log Koa (Koawin est ): 18.759 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 45.1 Octanol/air (Koa) model: 1.41E+006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 202.8411 E-12 cm3/molecule-sec Half-Life = 0.053 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.633 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 Reaction With Nitrate Radicals May Be Important! 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 : 1329 Log Koc: 3.123 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 4.257E-003 L/mol-sec Kb Half-Life at pH 8: 5.159 years Kb Half-Life at pH 7: 51.593 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.809 (BCF = 6.437) log Kow used: 1.96 (estimated) Volatilization from Water: Henry LC: 3.89E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.016E+015 hours (1.257E+014 days) Half-Life from Model Lake : 3.29E+016 hours (1.371E+015 days) Removal In Wastewater Treatment: Total removal: 2.21 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.12 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 1.01e-008 0.643 1000 Water 23.8 900 1000 Soil 76.1 1.8e+003 1000 Sediment 0.0876 8.1e+003 0 Persistence Time: 1.4e+003 hr
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