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Ethyl 6-chloro-4-[(3-fluoro-4-methylphenyl)amino]-2-quinolinecarboxylate
CCOC(=O)c1cc(c2cc(ccc2n1)Cl)Nc3ccc(c(c3)F)C
InChI=1S/C19H16ClFN2O2/c1-3-25-19(24)18-10-17(14-8-12(20)5-7-16(14)23-18)22-13-6-4-11(2)15(21)9-13/h4-10H,3H2,1-2H3,(H,22,23)
LFLVGVLLKPMZBN-UHFFFAOYSA-N
CSID:20234957, http://www.chemspider.com/Chemical-Structure.20234957.html (accessed 14:41, Aug 1, 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) = 5.24 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 457.28 (Adapted Stein & Brown method) Melting Pt (deg C): 192.64 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.63E-009 (Modified Grain method) Subcooled liquid VP: 3.24E-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): 0.1838 log Kow used: 5.24 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.0737 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.10E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.446E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.24 (KowWin est) Log Kaw used: -10.347 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.587 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.4206 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7231 (recalcitrant) Biowin4 (Primary Survey Model) : 3.2302 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0031 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7655 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): 4.32E-005 Pa (3.24E-007 mm Hg) Log Koa (Koawin est ): 15.587 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0694 Octanol/air (Koa) model: 948 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.715 Mackay model : 0.847 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 217.5661 E-12 cm3/molecule-sec Half-Life = 0.049 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.590 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.781 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 8.018E+004 Log Koc: 4.904 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 = 3.334 (BCF = 2159) log Kow used: 5.24 (estimated) Volatilization from Water: Henry LC: 1.1E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.008E+009 hours (4.201E+007 days) Half-Life from Model Lake : 1.1E+010 hours (4.583E+008 days) Removal In Wastewater Treatment: Total removal: 83.98 percent Total biodegradation: 0.72 percent Total sludge adsorption: 83.26 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 6.66e-006 1.18 1000 Water 2.47 4.32e+003 1000 Soil 77.4 8.64e+003 1000 Sediment 20.1 3.89e+004 0 Persistence Time: 1.02e+004 hr
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