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Ethyl 4-{3-methoxy-4-[(4-methoxyphenoxy)methyl]phenyl}-2-methyl-5-oxo-1,4,5,6,7,8-hexahydro-3-quinolinecarboxylate
CCOC(=O)C1=C(NC2=C(C1c3ccc(c(c3)OC)COc4ccc(cc4)OC)C(=O)CCC2)C
InChI=1S/C28H31NO6/c1-5-34-28(31)25-17(2)29-22-7-6-8-23(30)27(22)26(25)18-9-10-19(24(15-18)33-4)16-35-21-13-11-20(32-3)12-14-21/h9-15,26,29H,5-8,16H2,1-4H3
JWCFNKOHBQRAEO-UHFFFAOYSA-N
CSID:3662885, http://www.chemspider.com/Chemical-Structure.3662885.html (accessed 05:31, Jun 1, 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) = 4.84 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 592.31 (Adapted Stein & Brown method) Melting Pt (deg C): 255.72 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.56E-013 (Modified Grain method) Subcooled liquid VP: 1.17E-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): 0.7472 log Kow used: 4.84 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.09007 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 : 6.80E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.994E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.84 (KowWin est) Log Kaw used: -14.556 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.396 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.3054 Biowin2 (Non-Linear Model) : 0.9997 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0368 (months ) Biowin4 (Primary Survey Model) : 3.5716 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4742 Biowin6 (MITI Non-Linear Model): 0.1089 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0817 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): 1.56E-008 Pa (1.17E-010 mm Hg) Log Koa (Koawin est ): 19.396 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 192 Octanol/air (Koa) model: 6.11E+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 = 241.5051 E-12 cm3/molecule-sec Half-Life = 0.044 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.531 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): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.153E+005 Log Koc: 5.333 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 = 3.026 (BCF = 1063) log Kow used: 4.84 (estimated) Volatilization from Water: Henry LC: 6.8E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.882E+013 hours (7.84E+011 days) Half-Life from Model Lake : 2.053E+014 hours (8.553E+012 days) Removal In Wastewater Treatment: Total removal: 72.00 percent Total biodegradation: 0.64 percent Total sludge adsorption: 71.36 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 3.68e-006 0.586 1000 Water 6.74 1.44e+003 1000 Soil 78.8 2.88e+003 1000 Sediment 14.4 1.3e+004 0 Persistence Time: 3.33e+003 hr
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