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3-(Ethoxycarbonyl)-1-(1-phenylvinyl)pyridinium
CCOC(=O)c1ccc[n+](c1)C(=C)c2ccccc2
InChI=1S/C16H16NO2/c1-3-19-16(18)15-10-7-11-17(12-15)13(2)14-8-5-4-6-9-14/h4-12H,2-3H2,1H3/q+1
FOTLZYWAOZSXEW-UHFFFAOYSA-N
CSID:3501814, http://www.chemspider.com/Chemical-Structure.3501814.html (accessed 01:14, 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) = 2.99 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 355.17 (Adapted Stein & Brown method) Melting Pt (deg C): 112.63 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.36E-005 (Modified Grain method) Subcooled liquid VP: 9.95E-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): 62.03 log Kow used: 2.99 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1126 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.41E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.336E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.99 (KowWin est) Log Kaw used: -5.856 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.846 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9287 Biowin2 (Non-Linear Model) : 0.9949 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7994 (weeks ) Biowin4 (Primary Survey Model) : 3.7147 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4355 Biowin6 (MITI Non-Linear Model): 0.3138 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1666 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): 0.0133 Pa (9.95E-005 mm Hg) Log Koa (Koawin est ): 8.846 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000226 Octanol/air (Koa) model: 0.000172 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0081 Mackay model : 0.0178 Octanol/air (Koa) model: 0.0136 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 55.0144 E-12 cm3/molecule-sec Half-Life = 0.194 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.333 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 25.199999 E-17 cm3/molecule-sec Half-Life = 0.045 Days (at 7E11 mol/cm3) Half-Life = 1.091 Hrs Fraction sorbed to airborne particulates (phi): 0.0129 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.647E+004 Log Koc: 4.217 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.776E-002 L/mol-sec Kb Half-Life at pH 8: 212.462 days Kb Half-Life at pH 7: 5.817 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.606 (BCF = 40.35) log Kow used: 2.99 (estimated) Volatilization from Water: Henry LC: 3.41E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.738E+004 hours (1141 days) Half-Life from Model Lake : 2.988E+005 hours (1.245E+004 days) Removal In Wastewater Treatment: Total removal: 5.61 percent Total biodegradation: 0.12 percent Total sludge adsorption: 5.48 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 0.0797 0.885 1000 Water 24.4 360 1000 Soil 75.1 720 1000 Sediment 0.401 3.24e+003 0 Persistence Time: 483 hr
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