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1-(2-Cyclohexylethyl)-2-methylpyridinium
Cc1cccc[n+]1CCC2CCCCC2
InChI=1S/C14H22N/c1-13-7-5-6-11-15(13)12-10-14-8-3-2-4-9-14/h5-7,11,14H,2-4,8-10,12H2,1H3/q+1
LCJIBWFOPRLQRE-UHFFFAOYSA-N
CSID:4392400, http://www.chemspider.com/Chemical-Structure.4392400.html (accessed 22:40, May 9, 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) = 5.15 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 293.77 (Adapted Stein & Brown method) Melting Pt (deg C): 60.61 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00127 (Modified Grain method) Subcooled liquid VP: 0.00271 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): 1.659 log Kow used: 5.15 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 105.61 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.32E-004 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.058E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.15 (KowWin est) Log Kaw used: -1.663 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.813 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7049 Biowin2 (Non-Linear Model) : 0.6647 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6728 (weeks-months) Biowin4 (Primary Survey Model) : 3.4844 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3885 Biowin6 (MITI Non-Linear Model): 0.3377 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4260 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): 0.361 Pa (0.00271 mm Hg) Log Koa (Koawin est ): 6.813 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 8.3E-006 Octanol/air (Koa) model: 1.6E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0003 Mackay model : 0.000664 Octanol/air (Koa) model: 0.000128 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 14.3391 E-12 cm3/molecule-sec Half-Life = 0.746 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 8.951 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.000482 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6869 Log Koc: 3.837 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 = 3.266 (BCF = 1846) log Kow used: 5.15 (estimated) Volatilization from Water: Henry LC: 0.000532 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.032 hours Half-Life from Model Lake : 152.9 hours (6.372 days) Removal In Wastewater Treatment: Total removal: 82.94 percent Total biodegradation: 0.67 percent Total sludge adsorption: 79.45 percent Total to Air: 2.82 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.781 17.9 1000 Water 7.3 900 1000 Soil 68.9 1.8e+003 1000 Sediment 23 8.1e+003 0 Persistence Time: 1.25e+003 hr
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