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N-[2-(3-Ethoxy-4-nitro-1H-pyrazol-1-yl)ethyl]-4-(2-oxo-1-pyrrolidinyl)benzenesulfonamide
CCOc1c(cn(n1)CCNS(=O)(=O)c2ccc(cc2)N3CCCC3=O)[N+](=O)[O-]
InChI=1S/C17H21N5O6S/c1-2-28-17-15(22(24)25)12-20(19-17)11-9-18-29(26,27)14-7-5-13(6-8-14)21-10-3-4-16(21)23/h5-8,12,18H,2-4,9-11H2,1H3
XWLLMINNGOOASX-UHFFFAOYSA-N
CSID:12551208, http://www.chemspider.com/Chemical-Structure.12551208.html (accessed 19:10, May 21, 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) = 1.46 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 610.25 (Adapted Stein & Brown method) Melting Pt (deg C): 264.10 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.55E-014 (Modified Grain method) Subcooled liquid VP: 3.98E-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): 50.73 log Kow used: 1.46 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 670.78 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.60E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.049E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.46 (KowWin est) Log Kaw used: -15.640 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.100 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5830 Biowin2 (Non-Linear Model) : 0.3605 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9815 (months ) Biowin4 (Primary Survey Model) : 3.4110 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1644 Biowin6 (MITI Non-Linear Model): 0.0007 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6066 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): 5.31E-009 Pa (3.98E-011 mm Hg) Log Koa (Koawin est ): 17.100 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 565 Octanol/air (Koa) model: 3.09E+004 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 = 29.8152 E-12 cm3/molecule-sec Half-Life = 0.359 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.305 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 : 981.6 Log Koc: 2.992 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 = 0.422 (BCF = 2.645) log Kow used: 1.46 (estimated) Volatilization from Water: Henry LC: 5.6E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.151E+014 hours (8.964E+012 days) Half-Life from Model Lake : 2.347E+015 hours (9.779E+013 days) Removal In Wastewater Treatment: Total removal: 1.96 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.87 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 2.12e-006 8.61 1000 Water 35.5 1.44e+003 1000 Soil 64.4 2.88e+003 1000 Sediment 0.0891 1.3e+004 0 Persistence Time: 1.47e+003 hr
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