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4-(Dimethylamino)-1-[(dimethylcarbamoyl)oxy]-2-methylpyridinium
Cc1cc(cc[n+]1OC(=O)N(C)C)N(C)C
InChI=1S/C11H18N3O2/c1-9-8-10(12(2)3)6-7-14(9)16-11(15)13(4)5/h6-8H,1-5H3/q+1
IQRJFXKJYIMOEC-UHFFFAOYSA-N
CSID:3834622, http://www.chemspider.com/Chemical-Structure.3834622.html (accessed 18:15, Apr 29, 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) = 1.12 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 304.87 (Adapted Stein & Brown method) Melting Pt (deg C): 90.22 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000354 (Modified Grain method) Subcooled liquid VP: 0.00151 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): 3622 log Kow used: 1.12 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 9.7729e+005 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]: 2.884E-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) : 0.5697 Biowin2 (Non-Linear Model) : 0.3073 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3272 (weeks-months) Biowin4 (Primary Survey Model) : 3.3612 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0157 Biowin6 (MITI Non-Linear Model): 0.0260 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2151 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): 0.201 Pa (0.00151 mm Hg) Log Koa (): not available Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.49E-005 Octanol/air (Koa) model: not available Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000538 Mackay model : 0.00119 Octanol/air (Koa) model: not available Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 190.6118 E-12 cm3/molecule-sec Half-Life = 0.056 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.673 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.000864 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 184.8 Log Koc: 2.267 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.061E-005 L/mol-sec Kb Half-Life at pH 8: 717.616 years Kb Half-Life at pH 7: 7176.159 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.161 (BCF = 1.449) log Kow used: 1.12 (estimated) Volatilization from Water: Henry LC: 2.88E-008 atm-m3/mole (calculated from VP/WS) Half-Life from Model River: 3.04E+004 hours (1267 days) Half-Life from Model Lake : 3.318E+005 hours (1.382E+004 days) Removal In Wastewater Treatment: Total removal: 1.90 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.81 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 0.0827 1.35 1000 Water 45.5 900 1000 Soil 54.3 1.8e+003 1000 Sediment 0.0989 8.1e+003 0 Persistence Time: 690 hr
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