2-{[3-(4-Morpholinylsulfonyl)phenyl]amino}-2-oxoethyl 2-pyrazinecarboxylate
O=S(=O)(N1CCOCC1)c3cc(NC(=O)COC(=O)c2nccnc2)ccc3 CopyCopied
InChI=1S/C17H18N4O6S/c22-16(12-27-17(23)15-11-18-4-5-19-15)20-13-2-1-3-14(10-13)28(24,25)21-6-8-26-9-7-21/h1-5,10-11H,6-9,12H2,(H,20,22) CopyCopied
QBCPHFVBCRGXSD-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) = -0.09 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 604.19 (Adapted Stein & Brown method) Melting Pt (deg C): 261.27 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.49E-013 (Modified Grain method) Subcooled liquid VP: 5.73E-011 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): 163.3 log Kow used: -0.09 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5.2952e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.89E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.879E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.09 (KowWin est) Log Kaw used: -17.928 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.838 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5910 Biowin2 (Non-Linear Model) : 0.6408 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3784 (weeks-months) Biowin4 (Primary Survey Model) : 3.6860 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1607 Biowin6 (MITI Non-Linear Model): 0.0226 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9393 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): 7.64E-009 Pa (5.73E-011 mm Hg) Log Koa (Koawin est ): 17.838 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 393 Octanol/air (Koa) model: 1.69E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 78.6688 E-12 cm3/molecule-sec Half-Life = 0.136 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.632 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 32.2 Log Koc: 1.508 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 = 0.500 (BCF = 3.162) log Kow used: -0.09 (estimated) Volatilization from Water: Henry LC: 2.89E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.084E+016 hours (1.702E+015 days) Half-Life from Model Lake : 4.455E+017 hours (1.856E+016 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 1.12e-008 3.26 1000 Water 45.9 900 1000 Soil 54 1.8e+003 1000 Sediment 0.0888 8.1e+003 0 Persistence Time: 980 hr
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