- Charge
1-[(2-Methyl-4-oxo-6-phenoxy-1,4-dihydro-3-quinolinyl)methyl]piperidinium
Cc1c(c(=O)c2cc(ccc2[nH]1)Oc3ccccc3)C[NH+]4CCCCC4
InChI=1S/C22H24N2O2/c1-16-20(15-24-12-6-3-7-13-24)22(25)19-14-18(10-11-21(19)23-16)26-17-8-4-2-5-9-17/h2,4-5,8-11,14H,3,6-7,12-13,15H2,1H3,(H,23,25)/p+1
DOTQPZHEKOUDPE-UHFFFAOYSA-O
CSID:2914106, http://www.chemspider.com/Chemical-Structure.2914106.html (accessed 01:45, Apr 20, 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) = 5.01 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 489.80 (Adapted Stein & Brown method) Melting Pt (deg C): 207.84 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.72E-010 (Modified Grain method) Subcooled liquid VP: 4.97E-008 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): 3.386 log Kow used: 5.01 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 22.73 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 : 7.66E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.745E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.01 (KowWin est) Log Kaw used: -11.504 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.514 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4095 Biowin2 (Non-Linear Model) : 0.0776 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9808 (months ) Biowin4 (Primary Survey Model) : 3.0084 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0398 Biowin6 (MITI Non-Linear Model): 0.0078 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.9294 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): 6.63E-006 Pa (4.97E-008 mm Hg) Log Koa (Koawin est ): 16.514 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.453 Octanol/air (Koa) model: 8.02E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.942 Mackay model : 0.973 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 167.3364 E-12 cm3/molecule-sec Half-Life = 0.064 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.767 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): 0.958 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.635E+004 Log Koc: 4.213 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 = 2.319 (BCF = 208.3) log Kow used: 5.01 (estimated) Volatilization from Water: Henry LC: 7.66E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.427E+010 hours (5.945E+008 days) Half-Life from Model Lake : 1.556E+011 hours (6.485E+009 days) Removal In Wastewater Treatment: Total removal: 78.02 percent Total biodegradation: 0.68 percent Total sludge adsorption: 77.34 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 7.57e-006 1.09 1000 Water 6.12 1.44e+003 1000 Soil 74.8 2.88e+003 1000 Sediment 19.1 1.3e+004 0 Persistence Time: 3.51e+003 hr
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