Try beta.chemspider
- Charge
1-(1-Methoxy-2-methyl-1-oxo-2-propanyl)-2,4,6-trimethylpyridinium
Cc1cc([n+](c(c1)C)C(C)(C)C(=O)OC)C
InChI=1S/C13H20NO2/c1-9-7-10(2)14(11(3)8-9)13(4,5)12(15)16-6/h7-8H,1-6H3/q+1
OWIOSQVQXTTYCH-UHFFFAOYSA-N
CSID:386443, http://www.chemspider.com/Chemical-Structure.386443.html (accessed 04:14, Apr 30, 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) = 3.41 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 290.90 (Adapted Stein & Brown method) Melting Pt (deg C): 75.63 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00105 (Modified Grain method) Subcooled liquid VP: 0.00316 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): 41.34 log Kow used: 3.41 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1999.4 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.48E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.430E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.41 (KowWin est) Log Kaw used: -4.460 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.870 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7960 Biowin2 (Non-Linear Model) : 0.9809 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4114 (weeks-months) Biowin4 (Primary Survey Model) : 3.3969 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6042 Biowin6 (MITI Non-Linear Model): 0.5432 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8712 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): 0.421 Pa (0.00316 mm Hg) Log Koa (Koawin est ): 7.870 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.12E-006 Octanol/air (Koa) model: 1.82E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000257 Mackay model : 0.000569 Octanol/air (Koa) model: 0.00145 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 7.5431 E-12 cm3/molecule-sec Half-Life = 1.418 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 17.016 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.000413 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1574 Log Koc: 3.197 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.838E-004 L/mol-sec Kb Half-Life at pH 8: 77.391 years Kb Half-Life at pH 7: 773.912 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.922 (BCF = 83.59) log Kow used: 3.41 (estimated) Volatilization from Water: Henry LC: 8.48E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1031 hours (42.96 days) Half-Life from Model Lake : 1.137E+004 hours (473.8 days) Removal In Wastewater Treatment: Total removal: 11.18 percent Total biodegradation: 0.17 percent Total sludge adsorption: 10.97 percent Total to Air: 0.04 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.877 34 1000 Water 17.4 900 1000 Soil 80.7 1.8e+003 1000 Sediment 1.02 8.1e+003 0 Persistence Time: 1.13e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight