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4-[(2,6-Dimethyl-4-oxo-1,4-dihydro-3-quinolinyl)methyl]morpholin-4-ium
Cc1ccc2c(c1)c(=O)c(c([nH]2)C)C[NH+]3CCOCC3
InChI=1S/C16H20N2O2/c1-11-3-4-15-13(9-11)16(19)14(12(2)17-15)10-18-5-7-20-8-6-18/h3-4,9H,5-8,10H2,1-2H3,(H,17,19)/p+1
VELHKDUXOSBUJJ-UHFFFAOYSA-O
CSID:4180469, http://www.chemspider.com/Chemical-Structure.4180469.html (accessed 15:44, Jun 14, 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) = 1.75 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 408.33 (Adapted Stein & Brown method) Melting Pt (deg C): 169.78 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.66E-007 (Modified Grain method) Subcooled liquid VP: 5.21E-006 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): 5727 log Kow used: 1.75 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 27224 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 : 2.57E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.039E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.75 (KowWin est) Log Kaw used: -11.979 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.729 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.1070 Biowin2 (Non-Linear Model) : 0.0002 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1016 (months ) Biowin4 (Primary Survey Model) : 2.9579 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0266 Biowin6 (MITI Non-Linear Model): 0.0098 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.3574 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): 0.000695 Pa (5.21E-006 mm Hg) Log Koa (Koawin est ): 13.729 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00432 Octanol/air (Koa) model: 13.2 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.135 Mackay model : 0.257 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 220.5466 E-12 cm3/molecule-sec Half-Life = 0.048 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.582 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): 0.196 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 92.81 Log Koc: 1.968 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 = -0.189 (BCF = 0.6473) log Kow used: 1.75 (estimated) Volatilization from Water: Henry LC: 2.57E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.76E+010 hours (1.567E+009 days) Half-Life from Model Lake : 4.101E+011 hours (1.709E+010 days) Removal In Wastewater Treatment: Total removal: 2.07 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.98 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 2.52e-007 0.887 1000 Water 28.9 1.44e+003 1000 Soil 71 2.88e+003 1000 Sediment 0.0884 1.3e+004 0 Persistence Time: 1.67e+003 hr
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