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4-(Dimethylamino)-2,6-dimethyl-1-[(1-piperidinylcarbonyl)oxy]pyridinium
Cc1cc(cc([n+]1OC(=O)N2CCCCC2)C)N(C)C
InChI=1S/C15H24N3O2/c1-12-10-14(16(3)4)11-13(2)18(12)20-15(19)17-8-6-5-7-9-17/h10-11H,5-9H2,1-4H3/q+1
LHVWBNKZFFJELX-UHFFFAOYSA-N
CSID:3370447, http://www.chemspider.com/Chemical-Structure.3370447.html (accessed 06:33, May 13, 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) = 3.03 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 366.43 (Adapted Stein & Brown method) Melting Pt (deg C): 130.41 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.72E-006 (Modified Grain method) Subcooled liquid VP: 5.36E-005 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): 42.59 log Kow used: 3.03 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 35226 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : Incomplete Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.059E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Can Not Estimate (can not calculate HenryLC) Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5986 Biowin2 (Non-Linear Model) : 0.2682 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1328 (months ) Biowin4 (Primary Survey Model) : 3.2147 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0455 Biowin6 (MITI Non-Linear Model): 0.0207 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.9324 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): 0.00715 Pa (5.36E-005 mm Hg) Log Koa (): not available Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00042 Octanol/air (Koa) model: not available Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0149 Mackay model : 0.0325 Octanol/air (Koa) model: not available Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 226.9731 E-12 cm3/molecule-sec Half-Life = 0.047 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.565 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0237 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2337 Log Koc: 3.369 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.459E-007 L/mol-sec Kb Half-Life at pH 8: 6.349E+004 years Kb Half-Life at pH 7: 6.349E+005 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.630 (BCF = 42.71) log Kow used: 3.03 (estimated) Volatilization from Water: Henry LC: 4.06E-008 atm-m3/mole (calculated from VP/WS) Half-Life from Model River: 2.407E+004 hours (1003 days) Half-Life from Model Lake : 2.627E+005 hours (1.094E+004 days) Removal In Wastewater Treatment: Total removal: 5.96 percent Total biodegradation: 0.13 percent Total sludge adsorption: 5.83 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 0.0304 1.13 1000 Water 15.4 1.44e+003 1000 Soil 84.2 2.88e+003 1000 Sediment 0.413 1.3e+004 0 Persistence Time: 1.61e+003 hr
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