- Charge
2,4,6-Trimethylpyridinium
Cc1cc([nH+]c(c1)C)C
InChI=1S/C8H11N/c1-6-4-7(2)9-8(3)5-6/h4-5H,1-3H3/p+1
BWZVCCNYKMEVEX-UHFFFAOYSA-O
CSID:2931878, http://www.chemspider.com/Chemical-Structure.2931878.html (accessed 10:41, Mar 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) = 2.45 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 179.82 (Adapted Stein & Brown method) Melting Pt (deg C): 10.55 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.974 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 802.2 log Kow used: 2.45 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 10148 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.48E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.952E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.45 (KowWin est) Log Kaw used: -3.412 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 5.862 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8534 Biowin2 (Non-Linear Model) : 0.9528 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7046 (weeks-months) Biowin4 (Primary Survey Model) : 3.4659 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4894 Biowin6 (MITI Non-Linear Model): 0.5399 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4701 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): 118 Pa (0.885 mm Hg) Log Koa (Koawin est ): 5.862 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.54E-008 Octanol/air (Koa) model: 1.79E-007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 9.18E-007 Mackay model : 2.03E-006 Octanol/air (Koa) model: 1.43E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 6.9909 E-12 cm3/molecule-sec Half-Life = 1.530 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 18.360 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1.48E-006 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 140.2 Log Koc: 2.147 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 = 1.184 (BCF = 15.27) log Kow used: 2.45 (estimated) Volatilization from Water: Henry LC: 9.48E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 69.4 hours (2.892 days) Half-Life from Model Lake : 849.7 hours (35.41 days) Removal In Wastewater Treatment: Total removal: 3.47 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.85 percent Total to Air: 0.52 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 1.39 36.7 1000 Water 23.4 900 1000 Soil 75.1 1.8e+003 1000 Sediment 0.175 8.1e+003 0 Persistence Time: 906 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight