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2-[(1E)-3-Methoxy-3-oxo-1-propen-1-yl]-1-methylpyridinium
O=C(OC)\C=C\c1[n+](cccc1)C
InChI=1S/C10H12NO2/c1-11-8-4-3-5-9(11)6-7-10(12)13-2/h3-8H,1-2H3/q+1/b7-6+
VNQKBXWKLGBPRQ-VOTSOKGWSA-N
CSID:8193522, http://www.chemspider.com/Chemical-Structure.8193522.html (accessed 22:39, Apr 25, 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) = 1.72 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 263.83 (Adapted Stein & Brown method) Melting Pt (deg C): 44.26 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.0087 (Modified Grain method) Subcooled liquid VP: 0.013 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): 1924 log Kow used: 1.72 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 55755 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.16E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.060E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.72 (KowWin est) Log Kaw used: -5.324 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.044 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8369 Biowin2 (Non-Linear Model) : 0.9896 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9456 (weeks ) Biowin4 (Primary Survey Model) : 3.8196 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5718 Biowin6 (MITI Non-Linear Model): 0.5995 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3200 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 1.73 Pa (0.013 mm Hg) Log Koa (Koawin est ): 7.044 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.73E-006 Octanol/air (Koa) model: 2.72E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 6.25E-005 Mackay model : 0.000138 Octanol/air (Koa) model: 0.000217 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 20.4415 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 23.1015 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 6.279 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 5.556 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 1.050000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec [Trans-] Half-Life = 1.091 Days (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 13.097 Hrs (at 7E11 mol/cm3) [Trans-isomer] Fraction sorbed to airborne particulates (phi): 0.0001 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 427.2 Log Koc: 2.631 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.199E-002 L/mol-sec Kb Half-Life at pH 8: 1.831 years Kb Half-Life at pH 7: 18.310 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.621 (BCF = 4.18) log Kow used: 1.72 (estimated) Volatilization from Water: Henry LC: 1.16E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6739 hours (280.8 days) Half-Life from Model Lake : 7.363E+004 hours (3068 days) Removal In Wastewater Treatment: Total removal: 2.06 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.96 percent Total to Air: 0.01 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.669 8.49 1000 Water 32.7 360 1000 Soil 66.5 720 1000 Sediment 0.0894 3.24e+003 0 Persistence Time: 452 hr
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