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- Double-bond stereo
4-{(E)-2-[4-(Methoxycarbonyl)phenyl]vinyl}-1-methylpyridinium
C[n+]1ccc(cc1)/C=C/c2ccc(cc2)C(=O)OC
InChI=1S/C16H16NO2/c1-17-11-9-14(10-12-17)4-3-13-5-7-15(8-6-13)16(18)19-2/h3-12H,1-2H3/q+1/b4-3+
NOOJXVJVQPOUAV-ONEGZZNKSA-N
CSID:4990353, http://www.chemspider.com/Chemical-Structure.4990353.html (accessed 19:10, May 17, 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) = 3.72 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 362.78 (Adapted Stein & Brown method) Melting Pt (deg C): 117.01 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.06E-006 (Modified Grain method) Subcooled liquid VP: 6.55E-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): 14.95 log Kow used: 3.72 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 400.11 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.23E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.804E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.72 (KowWin est) Log Kaw used: -6.040 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.760 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8007 Biowin2 (Non-Linear Model) : 0.9700 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7774 (weeks ) Biowin4 (Primary Survey Model) : 3.7098 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3782 Biowin6 (MITI Non-Linear Model): 0.2120 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0617 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): 0.00873 Pa (6.55E-005 mm Hg) Log Koa (Koawin est ): 9.760 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000344 Octanol/air (Koa) model: 0.00141 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0123 Mackay model : 0.0267 Octanol/air (Koa) model: 0.102 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 57.6904 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 65.2904 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 2.225 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 1.966 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 12.599999 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 25.199999 E-17 cm3/molecule-sec [Trans-] Half-Life = 2.183 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 1.091 Hrs (at 7E11 mol/cm3) [Trans-isomer] Fraction sorbed to airborne particulates (phi): 0.0195 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.581E+004 Log Koc: 4.199 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.850E-002 L/mol-sec Kb Half-Life at pH 8: 281.503 days Kb Half-Life at pH 7: 7.707 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.163 (BCF = 145.6) log Kow used: 3.72 (estimated) Volatilization from Water: Henry LC: 2.23E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.187E+004 hours (1745 days) Half-Life from Model Lake : 4.569E+005 hours (1.904E+004 days) Removal In Wastewater Treatment: Total removal: 19.08 percent Total biodegradation: 0.23 percent Total sludge adsorption: 18.85 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 0.106 1.46 1000 Water 22 360 1000 Soil 76.3 720 1000 Sediment 1.54 3.24e+003 0 Persistence Time: 528 hr
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