Ethyl 2,7,7-trimethyl-5-oxo-4-phenyl-5,6,7,8-tetrahydro-3-quinolinecarboxylate
CCOC(=O)c1c(nc2c(c1c3ccccc3)C(=O)CC(C2)(C)C)C
InChI=1S/C21H23NO3/c1-5-25-20(24)17-13(2)22-15-11-21(3,4)12-16(23)19(15)18(17)14-9-7-6-8-10-14/h6-10H,5,11-12H2,1-4H3
HMPNSVDJZAEYIL-UHFFFAOYSA-N
CSID:547731, http://www.chemspider.com/Chemical-Structure.547731.html (accessed 23:10, Dec 8, 2023)
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) = 4.92 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 462.01 (Adapted Stein & Brown method) Melting Pt (deg C): 194.85 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.05E-009 (Modified Grain method) Subcooled liquid VP: 2.47E-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): 0.4637 log Kow used: 4.92 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 26.529 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.06E-011 atm-m3/mole Group Method: 3.62E-012 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 3.878E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.92 (KowWin est) Log Kaw used: -9.363 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.283 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6668 Biowin2 (Non-Linear Model) : 0.8078 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0173 (months ) Biowin4 (Primary Survey Model) : 3.2633 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3011 Biowin6 (MITI Non-Linear Model): 0.0766 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1624 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): 3.29E-005 Pa (2.47E-007 mm Hg) Log Koa (Koawin est ): 14.283 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0911 Octanol/air (Koa) model: 47.1 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.767 Mackay model : 0.879 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 8.7588 E-12 cm3/molecule-sec Half-Life = 1.221 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 14.654 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.823 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.296E+004 Log Koc: 4.361 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.776E-002 L/mol-sec Kb Half-Life at pH 8: 212.462 days Kb Half-Life at pH 7: 5.817 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.248 (BCF = 177.1) log Kow used: 4.92 (estimated) Volatilization from Water: Henry LC: 3.62E-012 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 2.971E+008 hours (1.238E+007 days) Half-Life from Model Lake : 3.241E+009 hours (1.35E+008 days) Removal In Wastewater Treatment: Total removal: 75.01 percent Total biodegradation: 0.66 percent Total sludge adsorption: 74.35 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 8.17e-005 29.3 1000 Water 6.46 1.44e+003 1000 Soil 77 2.88e+003 1000 Sediment 16.5 1.3e+004 0 Persistence Time: 3.41e+003 hr
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