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1-Ethyl-1-methyl-4-phenylpiperidinium
CC[N+]1(CCC(CC1)c2ccccc2)C
InChI=1S/C14H22N/c1-3-15(2)11-9-14(10-12-15)13-7-5-4-6-8-13/h4-8,14H,3,9-12H2,1-2H3/q+1
GECAENXUASSUMI-UHFFFAOYSA-N
CSID:3616843, http://www.chemspider.com/Chemical-Structure.3616843.html (accessed 01:18, Apr 30, 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) = -0.70 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 444.17 (Adapted Stein & Brown method) Melting Pt (deg C): 180.35 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.66E-008 (Modified Grain method) Subcooled liquid VP: 6.85E-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): 1.632e+005 log Kow used: -0.70 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.0364 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.61E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.735E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.70 (KowWin est) Log Kaw used: -10.725 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.025 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8330 Biowin2 (Non-Linear Model) : 0.9230 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6948 (weeks-months) Biowin4 (Primary Survey Model) : 3.4893 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2555 Biowin6 (MITI Non-Linear Model): 0.3014 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5552 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): 9.13E-005 Pa (6.85E-007 mm Hg) Log Koa (Koawin est ): 10.025 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0328 Octanol/air (Koa) model: 0.0026 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.543 Mackay model : 0.724 Octanol/air (Koa) model: 0.172 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 41.8734 E-12 cm3/molecule-sec Half-Life = 0.255 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.065 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.633 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 9401 Log Koc: 3.973 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 = 0.500 (BCF = 3.162) log Kow used: -0.70 (estimated) Volatilization from Water: Henry LC: 4.61E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.815E+009 hours (7.564E+007 days) Half-Life from Model Lake : 1.981E+010 hours (8.252E+008 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 1.66e-005 6.13 1000 Water 46.3 900 1000 Soil 53.6 1.8e+003 1000 Sediment 0.0891 8.1e+003 0 Persistence Time: 974 hr
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