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N-Benzyl(6-methoxy-2-methyl-4-oxo-1,4-dihydro-3-quinolinyl)-N-methylmethanaminium
Cc1c(c(=O)c2cc(ccc2[nH]1)OC)C[NH+](C)Cc3ccccc3
InChI=1S/C20H22N2O2/c1-14-18(13-22(2)12-15-7-5-4-6-8-15)20(23)17-11-16(24-3)9-10-19(17)21-14/h4-11H,12-13H2,1-3H3,(H,21,23)/p+1
UXQSPWFVDSQFSK-UHFFFAOYSA-O
CSID:3271974, http://www.chemspider.com/Chemical-Structure.3271974.html (accessed 18:31, May 21, 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) = 3.38 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 455.78 (Adapted Stein & Brown method) Melting Pt (deg C): 191.94 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.25E-009 (Modified Grain method) Subcooled liquid VP: 3.53E-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): 119.2 log Kow used: 3.38 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 47.576 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.62E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.224E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.38 (KowWin est) Log Kaw used: -12.179 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.559 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4219 Biowin2 (Non-Linear Model) : 0.1086 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0383 (months ) Biowin4 (Primary Survey Model) : 3.0460 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1159 Biowin6 (MITI Non-Linear Model): 0.0046 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.4958 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): 4.71E-005 Pa (3.53E-007 mm Hg) Log Koa (Koawin est ): 15.559 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0637 Octanol/air (Koa) model: 889 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.697 Mackay model : 0.836 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 147.1851 E-12 cm3/molecule-sec Half-Life = 0.073 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.872 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 7.393750 E-17 cm3/molecule-sec Half-Life = 0.155 Days (at 7E11 mol/cm3) Half-Life = 3.720 Hrs Fraction sorbed to airborne particulates (phi): 0.767 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4130 Log Koc: 3.616 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Rate constants can NOT be estimated for this structure! Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.065 (BCF = 11.61) log Kow used: 3.38 (estimated) Volatilization from Water: Henry LC: 1.62E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.489E+010 hours (2.704E+009 days) Half-Life from Model Lake : 7.079E+011 hours (2.95E+010 days) Removal In Wastewater Treatment: Total removal: 10.58 percent Total biodegradation: 0.16 percent Total sludge adsorption: 10.41 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 3.32e-007 1.19 1000 Water 9.44 1.44e+003 1000 Soil 90 2.88e+003 1000 Sediment 0.601 1.3e+004 0 Persistence Time: 2.8e+003 hr
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