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3-(Ethoxycarbonyl)-8-methyl-4-[(2-phenylethyl)amino]quinolinium
O=C(OCC)c2c(c1c(c(ccc1)C)[nH+]c2)NCCc3ccccc3
InChI=1S/C21H22N2O2/c1-3-25-21(24)18-14-23-19-15(2)8-7-11-17(19)20(18)22-13-12-16-9-5-4-6-10-16/h4-11,14H,3,12-13H2,1-2H3,(H,22,23)/p+1
PEGVBWFXTSLDNL-UHFFFAOYSA-O
CSID:5299356, http://www.chemspider.com/Chemical-Structure.5299356.html (accessed 15:09, Apr 26, 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
No predicted properties have been calculated for this compound.
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 6.20 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 464.46 (Adapted Stein & Brown method) Melting Pt (deg C): 194.61 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.54E-009 (Modified Grain method) Subcooled liquid VP: 2.15E-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): 0.03906 log Kow used: 6.20 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.8008 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.40E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.988E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.20 (KowWin est) Log Kaw used: -10.656 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.856 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7662 Biowin2 (Non-Linear Model) : 0.9673 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3377 (weeks-months) Biowin4 (Primary Survey Model) : 3.3537 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0623 Biowin6 (MITI Non-Linear Model): 0.0226 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4317 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): 2.87E-005 Pa (2.15E-007 mm Hg) Log Koa (Koawin est ): 16.856 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.105 Octanol/air (Koa) model: 1.76E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.791 Mackay model : 0.893 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 52.0562 E-12 cm3/molecule-sec Half-Life = 0.205 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.466 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.842 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4.772E+005 Log Koc: 5.679 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 = 4.073 (BCF = 1.184e+004) log Kow used: 6.20 (estimated) Volatilization from Water: Henry LC: 5.4E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.983E+009 hours (8.261E+007 days) Half-Life from Model Lake : 2.163E+010 hours (9.012E+008 days) Removal In Wastewater Treatment: Total removal: 92.84 percent Total biodegradation: 0.77 percent Total sludge adsorption: 92.07 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 1.3e-005 4.93 1000 Water 2.72 900 1000 Soil 45.9 1.8e+003 1000 Sediment 51.4 8.1e+003 0 Persistence Time: 3.58e+003 hr
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