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1-(4-Chlorobenzyl)-5-ethyl-2-methylpyridinium
CCc1ccc([n+](c1)Cc2ccc(cc2)Cl)C
InChI=1S/C15H17ClN/c1-3-13-5-4-12(2)17(10-13)11-14-6-8-15(16)9-7-14/h4-10H,3,11H2,1-2H3/q+1
LAEJYNBSEFGKOS-UHFFFAOYSA-N
CSID:17334036, http://www.chemspider.com/Chemical-Structure.17334036.html (accessed 06:06, Aug 4, 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) = 5.29 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 339.98 (Adapted Stein & Brown method) Melting Pt (deg C): 106.11 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.66E-005 (Modified Grain method) Subcooled liquid VP: 0.000228 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): 0.7488 log Kow used: 5.29 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 7.1086 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.45E-005 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.587E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.29 (KowWin est) Log Kaw used: -3.227 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.517 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5570 Biowin2 (Non-Linear Model) : 0.2048 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2976 (weeks-months) Biowin4 (Primary Survey Model) : 3.1893 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0278 Biowin6 (MITI Non-Linear Model): 0.0199 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8147 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): 0.0304 Pa (0.000228 mm Hg) Log Koa (Koawin est ): 8.517 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 9.87E-005 Octanol/air (Koa) model: 8.07E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00355 Mackay model : 0.00783 Octanol/air (Koa) model: 0.00642 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 5.0192 E-12 cm3/molecule-sec Half-Life = 2.131 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 25.572 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00569 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.888E+004 Log Koc: 4.276 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 = 3.373 (BCF = 2361) log Kow used: 5.29 (estimated) Volatilization from Water: Henry LC: 1.45E-005 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 65.03 hours (2.71 days) Half-Life from Model Lake : 841.1 hours (35.05 days) Removal In Wastewater Treatment: Total removal: 85.01 percent Total biodegradation: 0.72 percent Total sludge adsorption: 84.21 percent Total to Air: 0.08 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.875 51.1 1000 Water 8.82 900 1000 Soil 53.1 1.8e+003 1000 Sediment 37.2 8.1e+003 0 Persistence Time: 1.65e+003 hr
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