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Ethyl 4-[(4-bromophenyl)amino]-6-methyl-3-quinolinecarboxylate
CCOC(=O)c1cnc2ccc(cc2c1Nc3ccc(cc3)Br)C
InChI=1S/C19H17BrN2O2/c1-3-24-19(23)16-11-21-17-9-4-12(2)10-15(17)18(16)22-14-7-5-13(20)6-8-14/h4-11H,3H2,1-2H3,(H,21,22)
IIMIIVQPUYCQEN-UHFFFAOYSA-N
CSID:1006194, http://www.chemspider.com/Chemical-Structure.1006194.html (accessed 11:39, 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) = 6.56 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 471.96 (Adapted Stein & Brown method) Melting Pt (deg C): 199.50 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.01E-009 (Modified Grain method) Subcooled liquid VP: 1.39E-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): 0.009472 log Kow used: 6.56 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.1083 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.05E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.076E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.56 (KowWin est) Log Kaw used: -10.685 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.245 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4489 Biowin2 (Non-Linear Model) : 0.1994 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1422 (months ) Biowin4 (Primary Survey Model) : 3.1904 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0758 Biowin6 (MITI Non-Linear Model): 0.0154 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4587 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): 1.85E-005 Pa (1.39E-007 mm Hg) Log Koa (Koawin est ): 17.245 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.162 Octanol/air (Koa) model: 4.32E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.854 Mackay model : 0.928 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 106.0452 E-12 cm3/molecule-sec Half-Life = 0.101 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.210 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.891 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4.95E+004 Log Koc: 4.695 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 = 4.350 (BCF = 2.237e+004) log Kow used: 6.56 (estimated) Volatilization from Water: Henry LC: 5.05E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.276E+009 hours (9.482E+007 days) Half-Life from Model Lake : 2.482E+010 hours (1.034E+009 days) Removal In Wastewater Treatment: Total removal: 93.51 percent Total biodegradation: 0.78 percent Total sludge adsorption: 92.74 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 1.1e-005 2.42 1000 Water 1.54 1.44e+003 1000 Soil 44.7 2.88e+003 1000 Sediment 53.8 1.3e+004 0 Persistence Time: 5.89e+003 hr
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