1-(6-Methyl-2-pyrazinyl)ethanone
Cc1cncc(n1)C(=O)C
InChI=1S/C7H8N2O/c1-5-3-8-4-7(9-5)6(2)10/h3-4H,1-2H3
YVSDZDUKXQLFLV-UHFFFAOYSA-N
CSID:459996, http://www.chemspider.com/Chemical-Structure.459996.html (accessed 16:52, 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) = 0.17 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 227.57 (Adapted Stein & Brown method) Melting Pt (deg C): 46.27 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.0533 (Modified Grain method) Subcooled liquid VP: 0.0834 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): 6.241e+004 log Kow used: 0.17 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 8.2221e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.86E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.530E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.17 (KowWin est) Log Kaw used: -6.621 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.791 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7442 Biowin2 (Non-Linear Model) : 0.7684 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8010 (weeks ) Biowin4 (Primary Survey Model) : 3.5605 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4831 Biowin6 (MITI Non-Linear Model): 0.4988 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1980 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): 11.1 Pa (0.0834 mm Hg) Log Koa (Koawin est ): 6.791 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.7E-007 Octanol/air (Koa) model: 1.52E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 9.74E-006 Mackay model : 2.16E-005 Octanol/air (Koa) model: 0.000121 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 0.4911 E-12 cm3/molecule-sec Half-Life = 21.780 Days (12-hr day; 1.5E6 OH/cm3) Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1.57E-005 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 10 Log Koc: 1.000 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: 0.17 (estimated) Volatilization from Water: Henry LC: 5.86E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.166E+005 hours (4858 days) Half-Life from Model Lake : 1.272E+006 hours (5.3E+004 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 0.136 523 1000 Water 38.3 360 1000 Soil 61.4 720 1000 Sediment 0.0711 3.24e+003 0 Persistence Time: 579 hr
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