1-(2-Pyridinyl)ethanone
CC(=O)c1ccccn1
InChI=1S/C7H7NO/c1-6(9)7-4-2-3-5-8-7/h2-5H,1H3
AJKVQEKCUACUMD-UHFFFAOYSA-N
CSID:13648, http://www.chemspider.com/Chemical-Structure.13648.html (accessed 09:24, Apr 16, 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) = 0.49 Log Kow (Exper. database match) = 0.85 Exper. Ref: Hansch,C et al. (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 199.26 (Adapted Stein & Brown method) Melting Pt (deg C): 23.03 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.537 (Mean VP of Antoine & Grain methods) BP (exp database): 192 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 1.868e+004 log Kow used: 0.85 (expkow database) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1e+006 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.28E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.582E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.85 (exp database) Log Kaw used: -6.281 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.131 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5421 Biowin2 (Non-Linear Model) : 0.3095 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6948 (weeks-months) Biowin4 (Primary Survey Model) : 3.6320 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4693 Biowin6 (MITI Non-Linear Model): 0.4755 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.6240 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): 65.2 Pa (0.489 mm Hg) Log Koa (Koawin est ): 7.131 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.6E-008 Octanol/air (Koa) model: 3.32E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1.66E-006 Mackay model : 3.68E-006 Octanol/air (Koa) model: 0.000265 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 0.4393 E-12 cm3/molecule-sec Half-Life = 24.349 Days (12-hr day; 1.5E6 OH/cm3) Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 2.67E-006 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 46.2 Log Koc: 1.665 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 = 0.500 (BCF = 3.162) log Kow used: 0.85 (expkow database) Volatilization from Water: Henry LC: 1.28E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.035E+004 hours (2098 days) Half-Life from Model Lake : 5.493E+005 hours (2.289E+004 days) Removal In Wastewater Treatment: Total removal: 1.88 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.78 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 0.168 584 1000 Water 42.4 900 1000 Soil 57.3 1.8e+003 1000 Sediment 0.0871 8.1e+003 0 Persistence Time: 1.01e+003 hr
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