Isopropyl 4-[4-(diethylamino)phenyl]-2-methyl-5-oxo-1,4,5,6,7,8-hexahydro-3-quinolinecarboxylate
CCN(CC)c1ccc(cc1)C2C3=C(CCCC3=O)NC(=C2C(=O)OC(C)C)C
InChI=1S/C24H32N2O3/c1-6-26(7-2)18-13-11-17(12-14-18)22-21(24(28)29-15(3)4)16(5)25-19-9-8-10-20(27)23(19)22/h11-15,22,25H,6-10H2,1-5H3
DWERWCKSPSJLPR-UHFFFAOYSA-N
CSID:2123971, http://www.chemspider.com/Chemical-Structure.2123971.html (accessed 11:36, 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) = 4.47 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 499.49 (Adapted Stein & Brown method) Melting Pt (deg C): 212.36 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.88E-010 (Modified Grain method) Subcooled liquid VP: 2.83E-008 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): 5.026 log Kow used: 4.47 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 21.502 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 : 1.51E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.990E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.47 (KowWin est) Log Kaw used: -11.209 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.679 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7430 Biowin2 (Non-Linear Model) : 0.6150 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1354 (months ) Biowin4 (Primary Survey Model) : 3.1691 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0749 Biowin6 (MITI Non-Linear Model): 0.0115 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.6164 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): 3.77E-006 Pa (2.83E-008 mm Hg) Log Koa (Koawin est ): 15.679 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.795 Octanol/air (Koa) model: 1.17E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.966 Mackay model : 0.985 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 349.2356 E-12 cm3/molecule-sec Half-Life = 0.031 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 22.051 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): 0.975 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 8892 Log Koc: 3.949 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.469E-003 L/mol-sec Kb Half-Life at pH 8: 14.952 years Kb Half-Life at pH 7: 149.517 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.739 (BCF = 548.4) log Kow used: 4.47 (estimated) Volatilization from Water: Henry LC: 1.51E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.721E+009 hours (3.217E+008 days) Half-Life from Model Lake : 8.423E+010 hours (3.51E+009 days) Removal In Wastewater Treatment: Total removal: 54.44 percent Total biodegradation: 0.51 percent Total sludge adsorption: 53.93 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 2.99e-005 0.47 1000 Water 7.75 1.44e+003 1000 Soil 85.1 2.88e+003 1000 Sediment 7.14 1.3e+004 0 Persistence Time: 3.07e+003 hr
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