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5-Methyl-2-pyrazinecarboxylic acid 4-oxide
Cc1cnc(c[n+]1[O-])C(=O)O
InChI=1S/C6H6N2O3/c1-4-2-7-5(6(9)10)3-8(4)11/h2-3H,1H3,(H,9,10)
DJQOOSBJCLSSEY-UHFFFAOYSA-N
CSID:4470534, http://www.chemspider.com/Chemical-Structure.4470534.html (accessed 14:29, Aug 8, 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) = -0.11 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 323.81 (Adapted Stein & Brown method) Melting Pt (deg C): 122.26 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.77E-005 (Modified Grain method) Subcooled liquid VP: 0.000164 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): 8.962e+004 log Kow used: -0.11 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 30018 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : Incomplete Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.031E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Can Not Estimate (can not calculate HenryLC) Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9052 Biowin2 (Non-Linear Model) : 0.9782 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8694 (weeks ) Biowin4 (Primary Survey Model) : 3.5631 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6855 Biowin6 (MITI Non-Linear Model): 0.7388 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5390 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 0.0219 Pa (0.000164 mm Hg) Log Koa (): not available Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000137 Octanol/air (Koa) model: not available Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00493 Mackay model : 0.0109 Octanol/air (Koa) model: not available Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 1.0183 E-12 cm3/molecule-sec Half-Life = 10.504 Days (12-hr day; 1.5E6 OH/cm3) Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00789 (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: -0.11 (estimated) Volatilization from Water: Henry LC: 4.03E-011 atm-m3/mole (calculated from VP/WS) Half-Life from Model River: 1.809E+007 hours (7.537E+005 days) Half-Life from Model Lake : 1.973E+008 hours (8.222E+006 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 0.000951 252 1000 Water 38.6 360 1000 Soil 61.3 720 1000 Sediment 0.0711 3.24e+003 0 Persistence Time: 582 hr
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