- Charge
3-Acetyl-1-[2-(2,5-dimethylphenyl)-2-oxoethyl]pyridinium
O=C(c1ccc[n+](c1)CC(=O)c2cc(ccc2C)C)C
InChI=1S/C17H18NO2/c1-12-6-7-13(2)16(9-12)17(20)11-18-8-4-5-15(10-18)14(3)19/h4-10H,11H2,1-3H3/q+1
YAEYILHCVKFECS-UHFFFAOYSA-N
CSID:7123069, http://www.chemspider.com/Chemical-Structure.7123069.html (accessed 04:46, May 30, 2023)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 2.97 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 389.96 (Adapted Stein & Brown method) Melting Pt (deg C): 145.80 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.67E-007 (Modified Grain method) Subcooled liquid VP: 1.46E-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): 54.5 log Kow used: 2.97 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3912.8 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.44E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.617E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.97 (KowWin est) Log Kaw used: -8.741 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.711 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7428 Biowin2 (Non-Linear Model) : 0.3651 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4115 (weeks-months) Biowin4 (Primary Survey Model) : 3.2791 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3396 Biowin6 (MITI Non-Linear Model): 0.1611 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.4128 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): 0.00195 Pa (1.46E-005 mm Hg) Log Koa (Koawin est ): 11.711 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00154 Octanol/air (Koa) model: 0.126 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0527 Mackay model : 0.11 Octanol/air (Koa) model: 0.91 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 7.1001 E-12 cm3/molecule-sec Half-Life = 1.506 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 18.078 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0812 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1455 Log Koc: 3.163 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 = 0.745 (BCF = 5.565) log Kow used: 2.97 (estimated) Volatilization from Water: Henry LC: 4.44E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.16E+007 hours (9E+005 days) Half-Life from Model Lake : 2.356E+008 hours (9.819E+006 days) Removal In Wastewater Treatment: Total removal: 5.44 percent Total biodegradation: 0.12 percent Total sludge adsorption: 5.32 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 0.000364 36.1 1000 Water 13 900 1000 Soil 86.8 1.8e+003 1000 Sediment 0.276 8.1e+003 0 Persistence Time: 1.77e+003 hr
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