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Ethyl 4-[(5-chloro-2-methoxyphenyl)amino]-6-methyl-3-quinolinecarboxylate
CCOC(=O)c1cnc2ccc(cc2c1Nc3cc(ccc3OC)Cl)C
InChI=1S/C20H19ClN2O3/c1-4-26-20(24)15-11-22-16-7-5-12(2)9-14(16)19(15)23-17-10-13(21)6-8-18(17)25-3/h5-11H,4H2,1-3H3,(H,22,23)
DRUFPTILTGVHAK-UHFFFAOYSA-N
CSID:859577, http://www.chemspider.com/Chemical-Structure.859577.html (accessed 19:19, Apr 23, 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) = 6.39 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 483.60 (Adapted Stein & Brown method) Melting Pt (deg C): 204.94 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.87E-010 (Modified Grain method) Subcooled liquid VP: 7.11E-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): 0.01605 log Kow used: 6.39 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.60124 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.55E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.697E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.39 (KowWin est) Log Kaw used: -11.644 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.034 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5156 Biowin2 (Non-Linear Model) : 0.6737 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0454 (months ) Biowin4 (Primary Survey Model) : 3.2765 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1456 Biowin6 (MITI Non-Linear Model): 0.0142 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6671 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): 9.48E-006 Pa (7.11E-008 mm Hg) Log Koa (Koawin est ): 18.034 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.316 Octanol/air (Koa) model: 2.65E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.92 Mackay model : 0.962 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 154.0484 E-12 cm3/molecule-sec Half-Life = 0.069 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.833 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.941 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.597E+004 Log Koc: 4.556 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 = 4.223 (BCF = 1.671e+004) log Kow used: 6.39 (estimated) Volatilization from Water: Henry LC: 5.55E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.031E+010 hours (8.465E+008 days) Half-Life from Model Lake : 2.216E+011 hours (9.234E+009 days) Removal In Wastewater Treatment: Total removal: 93.26 percent Total biodegradation: 0.77 percent Total sludge adsorption: 92.49 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 2.35e-006 1.67 1000 Water 1.71 1.44e+003 1000 Soil 45.8 2.88e+003 1000 Sediment 52.5 1.3e+004 0 Persistence Time: 5.74e+003 hr
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