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4-Pentyl-1-(2-phenylvinyl)pyridinium
CCCCCc1cc[n+](cc1)C=Cc2ccccc2
InChI=1S/C18H22N/c1-2-3-5-8-18-12-15-19(16-13-18)14-11-17-9-6-4-7-10-17/h4,6-7,9-16H,2-3,5,8H2,1H3/q+1
NULBECRRJWGSGJ-UHFFFAOYSA-N
CSID:364482, http://www.chemspider.com/Chemical-Structure.364482.html (accessed 16:38, May 23, 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) = 5.85 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 359.81 (Adapted Stein & Brown method) Melting Pt (deg C): 109.41 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.14E-005 (Modified Grain method) Subcooled liquid VP: 7.71E-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): 0.2328 log Kow used: 5.85 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.8862 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.37E-005 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.626E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.85 (KowWin est) Log Kaw used: -3.252 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.102 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9186 Biowin2 (Non-Linear Model) : 0.9745 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8869 (weeks ) Biowin4 (Primary Survey Model) : 3.6890 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1406 Biowin6 (MITI Non-Linear Model): 0.0803 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3928 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): 0.0103 Pa (7.71E-005 mm Hg) Log Koa (Koawin est ): 9.102 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000292 Octanol/air (Koa) model: 0.00031 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0104 Mackay model : 0.0228 Octanol/air (Koa) model: 0.0242 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 64.4436 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 72.0436 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 1.992 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 1.782 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): 0.0166 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 8.158E+004 Log Koc: 4.912 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 = 3.802 (BCF = 6346) log Kow used: 5.85 (estimated) Volatilization from Water: Henry LC: 1.37E-005 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 69.51 hours (2.896 days) Half-Life from Model Lake : 891.5 hours (37.15 days) Removal In Wastewater Treatment: Total removal: 91.40 percent Total biodegradation: 0.76 percent Total sludge adsorption: 90.61 percent Total to Air: 0.02 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.078 1.41 1000 Water 8.78 360 1000 Soil 39.9 720 1000 Sediment 51.2 3.24e+003 0 Persistence Time: 868 hr
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