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3-Acetyl-1-(phenylacetyl)pyridinium
CC(=O)c1ccc[n+](c1)C(=O)Cc2ccccc2
InChI=1S/C15H14NO2/c1-12(17)14-8-5-9-16(11-14)15(18)10-13-6-3-2-4-7-13/h2-9,11H,10H2,1H3/q+1
QPVCBXIAZPENPC-UHFFFAOYSA-N
CSID:744641, http://www.chemspider.com/Chemical-Structure.744641.html (accessed 05:44, 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) = 1.87 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 366.76 (Adapted Stein & Brown method) Melting Pt (deg C): 123.75 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.48E-006 (Modified Grain method) Subcooled liquid VP: 5.26E-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): 672.2 log Kow used: 1.87 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 39378 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.67E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.577E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.87 (KowWin est) Log Kaw used: -7.719 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.589 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8227 Biowin2 (Non-Linear Model) : 0.8205 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5929 (weeks-months) Biowin4 (Primary Survey Model) : 3.4152 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1337 Biowin6 (MITI Non-Linear Model): 0.0690 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3979 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): 0.00701 Pa (5.26E-005 mm Hg) Log Koa (Koawin est ): 9.589 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000428 Octanol/air (Koa) model: 0.000953 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0152 Mackay model : 0.0331 Octanol/air (Koa) model: 0.0708 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 5.9849 E-12 cm3/molecule-sec Half-Life = 1.787 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 21.446 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0242 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 606.6 Log Koc: 2.783 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 = -0.097 (BCF = 0.7991) log Kow used: 1.87 (estimated) Volatilization from Water: Henry LC: 4.67E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.943E+006 hours (8.097E+004 days) Half-Life from Model Lake : 2.12E+007 hours (8.834E+005 days) Removal In Wastewater Treatment: Total removal: 2.14 percent Total biodegradation: 0.09 percent Total sludge adsorption: 2.05 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 0.00477 42.9 1000 Water 25.5 900 1000 Soil 74.4 1.8e+003 1000 Sediment 0.0855 8.1e+003 0 Persistence Time: 1.35e+003 hr
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