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1-Methyl-4-[(E)-2-(2-methylphenyl)vinyl]pyridinium
Cc1ccccc1/C=C/c2cc[n+](cc2)C
InChI=1S/C15H16N/c1-13-5-3-4-6-15(13)8-7-14-9-11-16(2)12-10-14/h3-12H,1-2H3/q+1/b8-7+
XDOZFXDLAWMPJK-BQYQJAHWSA-N
CSID:4685434, http://www.chemspider.com/Chemical-Structure.4685434.html (accessed 21:54, Jun 15, 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) = 4.43 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 323.61 (Adapted Stein & Brown method) Melting Pt (deg C): 88.20 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000136 (Modified Grain method) Subcooled liquid VP: 0.000552 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): 6.373 log Kow used: 4.43 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 65.929 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.81E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.905E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.43 (KowWin est) Log Kaw used: -3.808 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.238 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7021 Biowin2 (Non-Linear Model) : 0.6455 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6596 (weeks-months) Biowin4 (Primary Survey Model) : 3.4758 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2065 Biowin6 (MITI Non-Linear Model): 0.0997 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5257 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): 0.0736 Pa (0.000552 mm Hg) Log Koa (Koawin est ): 8.238 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.08E-005 Octanol/air (Koa) model: 4.25E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00147 Mackay model : 0.00325 Octanol/air (Koa) model: 0.00339 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 61.8055 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 69.4055 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 2.077 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 1.849 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): 0.00236 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.113E+004 Log Koc: 4.046 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 = 2.711 (BCF = 514.4) log Kow used: 4.43 (estimated) Volatilization from Water: Henry LC: 3.81E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 224.3 hours (9.347 days) Half-Life from Model Lake : 2569 hours (107 days) Removal In Wastewater Treatment: Total removal: 52.36 percent Total biodegradation: 0.49 percent Total sludge adsorption: 51.77 percent Total to Air: 0.10 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0593 1.43 1000 Water 15.4 900 1000 Soil 74.7 1.8e+003 1000 Sediment 9.86 8.1e+003 0 Persistence Time: 1.16e+003 hr
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