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Ethyl 4-(1-ethyl-3-methyl-1H-pyrazol-4-yl)-2-methyl-5-oxo-1,4,5,6,7,8-hexahydro-3-quinolinecarboxylate
CCn1cc(c(n1)C)C2C3=C(CCCC3=O)NC(=C2C(=O)OCC)C
InChI=1S/C19H25N3O3/c1-5-22-10-13(11(3)21-22)17-16(19(24)25-6-2)12(4)20-14-8-7-9-15(23)18(14)17/h10,17,20H,5-9H2,1-4H3
QQEVKGHMFNPWIP-UHFFFAOYSA-N
CSID:2942387, http://www.chemspider.com/Chemical-Structure.2942387.html (accessed 13:53, May 21, 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) = 2.54 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 468.13 (Adapted Stein & Brown method) Melting Pt (deg C): 197.71 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.63E-009 (Modified Grain method) Subcooled liquid VP: 1.74E-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): 468 log Kow used: 2.54 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 804.48 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 : 8.71E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.539E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.54 (KowWin est) Log Kaw used: -11.448 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.988 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0282 Biowin2 (Non-Linear Model) : 0.9824 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4327 (weeks-months) Biowin4 (Primary Survey Model) : 3.4652 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3844 Biowin6 (MITI Non-Linear Model): 0.1113 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3020 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): 2.32E-005 Pa (1.74E-007 mm Hg) Log Koa (Koawin est ): 13.988 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.129 Octanol/air (Koa) model: 23.9 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.824 Mackay model : 0.912 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 259.3281 E-12 cm3/molecule-sec Half-Life = 0.041 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 29.696 Min 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): 0.868 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1006 Log Koc: 3.002 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 = 1.256 (BCF = 18.03) log Kow used: 2.54 (estimated) Volatilization from Water: Henry LC: 8.71E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.246E+010 hours (5.19E+008 days) Half-Life from Model Lake : 1.359E+011 hours (5.662E+009 days) Removal In Wastewater Treatment: Total removal: 3.21 percent Total biodegradation: 0.10 percent Total sludge adsorption: 3.11 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 5.5e-006 0.563 1000 Water 15.7 900 1000 Soil 84.2 1.8e+003 1000 Sediment 0.138 8.1e+003 0 Persistence Time: 1.66e+003 hr
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