Ethyl 2-methyl-4-oxo-3-(1-piperidinylmethyl)-1,4-dihydro-6-quinolinecarboxylate
CCOC(=O)c1ccc2c(c1)c(=O)c(c([nH]2)C)CN3CCCCC3
InChI=1S/C19H24N2O3/c1-3-24-19(23)14-7-8-17-15(11-14)18(22)16(13(2)20-17)12-21-9-5-4-6-10-21/h7-8,11H,3-6,9-10,12H2,1-2H3,(H,20,22)
SKNFWYDQTDQUHE-UHFFFAOYSA-N
CSID:638591, http://www.chemspider.com/Chemical-Structure.638591.html (accessed 00:17, Apr 18, 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) = 3.68 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 454.58 (Adapted Stein & Brown method) Melting Pt (deg C): 191.38 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.8E-009 (Modified Grain method) Subcooled liquid VP: 3.78E-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): 61.61 log Kow used: 3.68 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 148.4 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Esters Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.99E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.769E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.68 (KowWin est) Log Kaw used: -11.913 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.593 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3332 Biowin2 (Non-Linear Model) : 0.1036 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2014 (months ) Biowin4 (Primary Survey Model) : 3.1843 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1770 Biowin6 (MITI Non-Linear Model): 0.0355 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.7301 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): 5.04E-005 Pa (3.78E-007 mm Hg) Log Koa (Koawin est ): 15.593 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0595 Octanol/air (Koa) model: 962 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.683 Mackay model : 0.826 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 137.7618 E-12 cm3/molecule-sec Half-Life = 0.078 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.932 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 7.393750 E-17 cm3/molecule-sec Half-Life = 0.155 Days (at 7E11 mol/cm3) Half-Life = 3.720 Hrs Fraction sorbed to airborne particulates (phi): 0.754 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 910.1 Log Koc: 2.959 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.532E-003 L/mol-sec Kb Half-Life at pH 8: 6.219 years Kb Half-Life at pH 7: 62.186 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.291 (BCF = 19.55) log Kow used: 3.68 (estimated) Volatilization from Water: Henry LC: 2.99E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.549E+010 hours (1.479E+009 days) Half-Life from Model Lake : 3.871E+011 hours (1.613E+010 days) Removal In Wastewater Treatment: Total removal: 17.82 percent Total biodegradation: 0.22 percent Total sludge adsorption: 17.59 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 5.69e-007 1.24 1000 Water 8.91 1.44e+003 1000 Soil 89.9 2.88e+003 1000 Sediment 1.21 1.3e+004 0 Persistence Time: 2.86e+003 hr
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