- Charge
2-Amino-1-benzyl-4-methylpyridinium
Cc1cc[n+](c(c1)N)Cc2ccccc2
InChI=1S/C13H14N2/c1-11-7-8-15(13(14)9-11)10-12-5-3-2-4-6-12/h2-9,14H,10H2,1H3/p+1
CLUYDZQIXUQVKN-UHFFFAOYSA-O
CSID:2985124, http://www.chemspider.com/Chemical-Structure.2985124.html (accessed 17:46, Apr 19, 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) = 3.33 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 340.67 (Adapted Stein & Brown method) Melting Pt (deg C): 105.67 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.56E-005 (Modified Grain method) Subcooled liquid VP: 0.000219 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): 62.98 log Kow used: 3.33 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3837.4 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aromatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.74E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.482E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.33 (KowWin est) Log Kaw used: -6.713 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.043 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6017 Biowin2 (Non-Linear Model) : 0.6566 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5710 (weeks-months) Biowin4 (Primary Survey Model) : 3.3882 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0131 Biowin6 (MITI Non-Linear Model): 0.0352 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3661 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): 0.0292 Pa (0.000219 mm Hg) Log Koa (Koawin est ): 10.043 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000103 Octanol/air (Koa) model: 0.00271 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0037 Mackay model : 0.00815 Octanol/air (Koa) model: 0.178 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 59.2412 E-12 cm3/molecule-sec Half-Life = 0.181 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.167 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00592 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5053 Log Koc: 3.704 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 = 1.866 (BCF = 73.39) log Kow used: 3.33 (estimated) Volatilization from Water: Henry LC: 4.74E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.744E+005 hours (7265 days) Half-Life from Model Lake : 1.902E+006 hours (7.926E+004 days) Removal In Wastewater Treatment: Total removal: 9.71 percent Total biodegradation: 0.16 percent Total sludge adsorption: 9.55 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 0.0297 4.33 1000 Water 13 900 1000 Soil 86.4 1.8e+003 1000 Sediment 0.629 8.1e+003 0 Persistence Time: 1.63e+003 hr
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