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1-Methoxy-3-methylpyridinium
Cc1ccc[n+](c1)OC
InChI=1S/C7H10NO/c1-7-4-3-5-8(6-7)9-2/h3-6H,1-2H3/q+1
BAZMXNQVXALTSQ-UHFFFAOYSA-N
CSID:2679189, http://www.chemspider.com/Chemical-Structure.2679189.html (accessed 05:45, Jul 1, 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) = 1.43 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 178.72 (Adapted Stein & Brown method) Melting Pt (deg C): -5.00 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.03 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 5788 log Kow used: 1.43 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 87250 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]: 2.907E-005 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) : 0.7431 Biowin2 (Non-Linear Model) : 0.8609 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8499 (weeks ) Biowin4 (Primary Survey Model) : 3.6001 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4175 Biowin6 (MITI Non-Linear Model): 0.4374 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0030 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): 125 Pa (0.934 mm Hg) Log Koa (): not available Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.41E-008 Octanol/air (Koa) model: not available Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 8.7E-007 Mackay model : 1.93E-006 Octanol/air (Koa) model: not available Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 1.9315 E-12 cm3/molecule-sec Half-Life = 5.538 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 66.451 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1.4E-006 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 167.3 Log Koc: 2.223 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 = 0.403 (BCF = 2.53) log Kow used: 1.43 (estimated) Volatilization from Water: Henry LC: 2.91E-005 atm-m3/mole (calculated from VP/WS) Half-Life from Model River: 23.58 hours Half-Life from Model Lake : 350.6 hours (14.61 days) Removal In Wastewater Treatment: Total removal: 3.50 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.84 percent Total to Air: 1.57 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 7.53 133 1000 Water 37.6 360 1000 Soil 54.8 720 1000 Sediment 0.0864 3.24e+003 0 Persistence Time: 361 hr
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