2-[(3-Nitrophenyl)amino]-2-oxoethyl 3-amino-2-pyrazinecarboxylate
O=C(OCC(=O)Nc1cccc([N+]([O-])=O)c1)c2nccnc2N CopyCopied
InChI=1S/C13H11N5O5/c14-12-11(15-4-5-16-12)13(20)23-7-10(19)17-8-2-1-3-9(6-8)18(21)22/h1-6H,7H2,(H2,14,16)(H,17,19) CopyCopied
DVEFSAGOQRQTOV-UHFFFAOYSA-N CopyCopied
Predicted data is generated using the ACD/Labs’ ACD/PhysChem Suite, for more information see their website.
Predicted data is generated using the US Environmental Protection Agency’s EPISuite™, for more information see their website.
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 2.37 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 537.00 (Adapted Stein & Brown method) Melting Pt (deg C): 229.88 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.97E-011 (Modified Grain method) Subcooled liquid VP: 3.14E-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): 37.36 log Kow used: 2.37 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 12066 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aromatic Amines Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.56E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.201E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.37 (KowWin est) Log Kaw used: -18.195 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.565 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4420 Biowin2 (Non-Linear Model) : 0.7024 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2795 (weeks-months) Biowin4 (Primary Survey Model) : 3.6076 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0079 Biowin6 (MITI Non-Linear Model): 0.0031 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5984 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): 4.19E-007 Pa (3.14E-009 mm Hg) Log Koa (Koawin est ): 20.565 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.17 Octanol/air (Koa) model: 9.02E+007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.996 Mackay model : 0.998 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 6.3105 E-12 cm3/molecule-sec Half-Life = 1.695 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 20.339 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 91.65 Log Koc: 1.962 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 9.281E-002 L/mol-sec Kb Half-Life at pH 8: 86.434 days Kb Half-Life at pH 7: 2.366 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.126 (BCF = 13.37) log Kow used: 2.37 (estimated) Volatilization from Water: Henry LC: 1.56E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.685E+016 hours (2.785E+015 days) Half-Life from Model Lake : 7.293E+017 hours (3.039E+016 days) Removal In Wastewater Treatment: Total removal: 2.78 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.68 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 5.74e-011 40.7 1000 Water 17.4 900 1000 Soil 82.4 1.8e+003 1000 Sediment 0.114 8.1e+003 0 Persistence Time: 1.6e+003 hr
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