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1-(4-Mesityl-4-oxobutyl)pyridinium
Cc1cc(c(c(c1)C)C(=O)CCC[n+]2ccccc2)C
InChI=1S/C18H22NO/c1-14-12-15(2)18(16(3)13-14)17(20)8-7-11-19-9-5-4-6-10-19/h4-6,9-10,12-13H,7-8,11H2,1-3H3/q+1
RNVUHCACRNJCCW-UHFFFAOYSA-N
CSID:364164, http://www.chemspider.com/Chemical-Structure.364164.html (accessed 05:31, Jul 1, 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) = 4.82 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 378.90 (Adapted Stein & Brown method) Melting Pt (deg C): 131.29 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.32E-006 (Modified Grain method) Subcooled liquid VP: 2.69E-005 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): 1.436 log Kow used: 4.82 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 32.972 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.75E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.705E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.82 (KowWin est) Log Kaw used: -5.712 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.532 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7906 Biowin2 (Non-Linear Model) : 0.6168 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3591 (weeks-months) Biowin4 (Primary Survey Model) : 3.2327 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3616 Biowin6 (MITI Non-Linear Model): 0.2079 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2612 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): 0.00359 Pa (2.69E-005 mm Hg) Log Koa (Koawin est ): 10.532 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000836 Octanol/air (Koa) model: 0.00836 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0293 Mackay model : 0.0627 Octanol/air (Koa) model: 0.401 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 44.5240 E-12 cm3/molecule-sec Half-Life = 0.240 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.883 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.046 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.932E+004 Log Koc: 4.467 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 = 2.169 (BCF = 147.6) log Kow used: 4.82 (estimated) Volatilization from Water: Henry LC: 4.75E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.019E+004 hours (841.4 days) Half-Life from Model Lake : 2.204E+005 hours (9185 days) Removal In Wastewater Treatment: Total removal: 71.19 percent Total biodegradation: 0.63 percent Total sludge adsorption: 70.56 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 0.118 5.76 1000 Water 11.5 900 1000 Soil 70.6 1.8e+003 1000 Sediment 17.8 8.1e+003 0 Persistence Time: 1.54e+003 hr
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