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2,2,6,6-Tetramethyl-1-oxo-4-(stearoyloxy)piperidinium
CCCCCCCCCCCCCCCCCC(=O)OC1CC([N+](=O)C(C1)(C)C)(C)C
InChI=1S/C27H52NO3/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25(29)31-24-22-26(2,3)28(30)27(4,5)23-24/h24H,6-23H2,1-5H3/q+1
XHHKWZRCZYWSFH-UHFFFAOYSA-N
CSID:4928099, http://www.chemspider.com/Chemical-Structure.4928099.html (accessed 19:26, Jul 27, 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) = 9.41 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 589.84 (Adapted Stein & Brown method) Melting Pt (deg C): 254.56 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.27E-013 (Modified Grain method) Subcooled liquid VP: 1.36E-010 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): 1.611e-005 log Kow used: 9.41 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 8.3868e-007 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Surfactants-cationic Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.82E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.530E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 9.41 (KowWin est) Log Kaw used: -9.128 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.538 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4534 Biowin2 (Non-Linear Model) : 0.3221 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2440 (months ) Biowin4 (Primary Survey Model) : 3.4059 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7213 Biowin6 (MITI Non-Linear Model): 0.6620 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5986 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): 1.81E-008 Pa (1.36E-010 mm Hg) Log Koa (Koawin est ): 18.538 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 165 Octanol/air (Koa) model: 8.47E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 29.6462 E-12 cm3/molecule-sec Half-Life = 0.361 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.329 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 7.51E+006 Log Koc: 6.876 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 5.516E-003 L/mol-sec Kb Half-Life at pH 8: 3.982 years Kb Half-Life at pH 7: 39.819 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: 9.41 (estimated) Volatilization from Water: Henry LC: 1.82E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.738E+007 hours (2.808E+006 days) Half-Life from Model Lake : 7.351E+008 hours (3.063E+007 days) Removal In Wastewater Treatment: Total removal: 94.03 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.26 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 0.0488 8.66 1000 Water 1.3 1.44e+003 1000 Soil 34.4 2.88e+003 1000 Sediment 64.3 1.3e+004 0 Persistence Time: 5.18e+003 hr
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