Ethyl 4-{[2-(3,4-dimethoxyphenyl)ethyl]amino}-6-methoxy-3-quinolinecarboxylate
CCOC(=O)c1cnc2ccc(cc2c1NCCc3ccc(c(c3)OC)OC)OC
InChI=1S/C23H26N2O5/c1-5-30-23(26)18-14-25-19-8-7-16(27-2)13-17(19)22(18)24-11-10-15-6-9-20(28-3)21(12-15)29-4/h6-9,12-14H,5,10-11H2,1-4H3,(H,24,25)
UUSAHOUTQCTJQE-UHFFFAOYSA-N
CSID:1006245, http://www.chemspider.com/Chemical-Structure.1006245.html (accessed 12:23, Mar 29, 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) = 5.38 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 523.83 (Adapted Stein & Brown method) Melting Pt (deg C): 223.73 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.08E-011 (Modified Grain method) Subcooled liquid VP: 6.82E-009 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): 0.06739 log Kow used: 5.38 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.77206 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.01E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.071E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.38 (KowWin est) Log Kaw used: -14.384 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.764 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9430 Biowin2 (Non-Linear Model) : 0.9987 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0481 (months ) Biowin4 (Primary Survey Model) : 3.5389 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3650 Biowin6 (MITI Non-Linear Model): 0.0770 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2081 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): 9.09E-007 Pa (6.82E-009 mm Hg) Log Koa (Koawin est ): 19.764 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.3 Octanol/air (Koa) model: 1.43E+007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.992 Mackay model : 0.996 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 120.1830 E-12 cm3/molecule-sec Half-Life = 0.089 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.068 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4.672E+005 Log Koc: 5.669 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 = 3.441 (BCF = 2759) log Kow used: 5.38 (estimated) Volatilization from Water: Henry LC: 1.01E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.174E+013 hours (4.894E+011 days) Half-Life from Model Lake : 1.281E+014 hours (5.338E+012 days) Removal In Wastewater Treatment: Total removal: 86.57 percent Total biodegradation: 0.74 percent Total sludge adsorption: 85.83 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 6.52e-008 2.14 1000 Water 4.56 1.44e+003 1000 Soil 64.6 2.88e+003 1000 Sediment 30.9 1.3e+004 0 Persistence Time: 4.07e+003 hr
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