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N-(2-{[(4-Methyl-3-nitrophenyl)sulfonyl]amino}ethyl)acetamide
Cc1ccc(cc1[N+](=O)[O-])S(=O)(=O)NCCNC(=O)C
InChI=1S/C11H15N3O5S/c1-8-3-4-10(7-11(8)14(16)17)20(18,19)13-6-5-12-9(2)15/h3-4,7,13H,5-6H2,1-2H3,(H,12,15)
QDFWDAZWYVTTPX-UHFFFAOYSA-N
CSID:13128125, http://www.chemspider.com/Chemical-Structure.13128125.html (accessed 07:40, Jun 17, 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) = 0.16 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 500.33 (Adapted Stein & Brown method) Melting Pt (deg C): 212.75 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.71E-010 (Modified Grain method) Subcooled liquid VP: 2.69E-008 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): 174.5 log Kow used: 0.16 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 10499 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.79E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.157E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.16 (KowWin est) Log Kaw used: -13.136 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.296 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5639 Biowin2 (Non-Linear Model) : 0.3751 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2346 (months ) Biowin4 (Primary Survey Model) : 3.4415 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0799 Biowin6 (MITI Non-Linear Model): 0.0021 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6315 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): 3.59E-006 Pa (2.69E-008 mm Hg) Log Koa (Koawin est ): 13.296 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.836 Octanol/air (Koa) model: 4.85 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.968 Mackay model : 0.985 Octanol/air (Koa) model: 0.997 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 21.2682 E-12 cm3/molecule-sec Half-Life = 0.503 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 6.035 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.977 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 878.1 Log Koc: 2.944 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: 0.16 (estimated) Volatilization from Water: Henry LC: 1.79E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.678E+011 hours (2.366E+010 days) Half-Life from Model Lake : 6.194E+012 hours (2.581E+011 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 9.7e-007 12.1 1000 Water 48.5 1.44e+003 1000 Soil 51.4 2.88e+003 1000 Sediment 0.0955 1.3e+004 0 Persistence Time: 1.19e+003 hr
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