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2-Amino-3-cyano-5-(2-methoxyphenyl)-1-oxo-1,2-dihydropyrazin-1-ium
COc1ccccc1C2=C[N+](=O)C(C(=N2)C#N)N
InChI=1S/C12H11N4O2/c1-18-11-5-3-2-4-8(11)10-7-16(17)12(14)9(6-13)15-10/h2-5,7,12H,14H2,1H3/q+1
JNONZTUBGFSXRU-UHFFFAOYSA-N
CSID:4890114, http://www.chemspider.com/Chemical-Structure.4890114.html (accessed 06:19, 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) = 0.48 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 532.58 (Adapted Stein & Brown method) Melting Pt (deg C): 227.82 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.71E-011 (Modified Grain method) Subcooled liquid VP: 4.07E-009 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): 1.012e+004 log Kow used: 0.48 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1054 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Allylic/Vinyl Nitriles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.44E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.571E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.48 (KowWin est) Log Kaw used: -13.580 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.060 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2245 Biowin2 (Non-Linear Model) : 0.9995 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5456 (weeks-months) Biowin4 (Primary Survey Model) : 3.5520 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3313 Biowin6 (MITI Non-Linear Model): 0.0711 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2583 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): 5.43E-007 Pa (4.07E-009 mm Hg) Log Koa (Koawin est ): 14.060 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.53 Octanol/air (Koa) model: 28.2 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.995 Mackay model : 0.998 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 258.7132 E-12 cm3/molecule-sec Half-Life = 0.041 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 29.767 Min Ozone Reaction: OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec Half-Life = 0.546 Days (at 7E11 mol/cm3) Half-Life = 13.097 Hrs Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3122 Log Koc: 3.495 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: 0.48 (estimated) Volatilization from Water: Henry LC: 6.44E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.418E+012 hours (5.908E+010 days) Half-Life from Model Lake : 1.547E+013 hours (6.445E+011 days) Removal In Wastewater Treatment: Total removal: 1.86 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.77 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 2.89e-006 0.922 1000 Water 44.5 900 1000 Soil 55.4 1.8e+003 1000 Sediment 0.0879 8.1e+003 0 Persistence Time: 999 hr
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