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1-Butyl-4-methylpyridinium
CCCC[n+]1ccc(cc1)C
InChI=1S/C10H16N/c1-3-4-7-11-8-5-10(2)6-9-11/h5-6,8-9H,3-4,7H2,1-2H3/q+1
NNLHWTTWXYBJBQ-UHFFFAOYSA-N
CSID:4302786, http://www.chemspider.com/Chemical-Structure.4302786.html (accessed 17:59, May 29, 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) = 3.37 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 217.88 (Adapted Stein & Brown method) Melting Pt (deg C): 12.22 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.146 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 99.77 log Kow used: 3.37 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1638.9 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.88E-004 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.893E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.37 (KowWin est) Log Kaw used: -1.800 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 5.170 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8391 Biowin2 (Non-Linear Model) : 0.9643 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.0906 (weeks ) Biowin4 (Primary Survey Model) : 3.8315 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4882 Biowin6 (MITI Non-Linear Model): 0.5705 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2367 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): 18.1 Pa (0.136 mm Hg) Log Koa (Koawin est ): 5.170 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.65E-007 Octanol/air (Koa) model: 3.63E-008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 5.98E-006 Mackay model : 1.32E-005 Octanol/air (Koa) model: 2.9E-006 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 4.9799 E-12 cm3/molecule-sec Half-Life = 2.148 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 25.774 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 9.61E-006 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 569.1 Log Koc: 2.755 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 = 1.897 (BCF = 78.84) log Kow used: 3.37 (estimated) Volatilization from Water: Henry LC: 0.000388 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.1 hours Half-Life from Model Lake : 136.6 hours (5.692 days) Removal In Wastewater Treatment: Total removal: 23.21 percent Total biodegradation: 0.14 percent Total sludge adsorption: 9.50 percent Total to Air: 13.57 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 4.77 51.6 1000 Water 18.2 360 1000 Soil 76.4 720 1000 Sediment 0.622 3.24e+003 0 Persistence Time: 419 hr
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