N-(4-Fluoro-3-nitrophenyl)ethanesulfonamide
CCS(=O)(=O)Nc1ccc(c(c1)[N+](=O)[O-])F
InChI=1S/C8H9FN2O4S/c1-2-16(14,15)10-6-3-4-7(9)8(5-6)11(12)13/h3-5,10H,2H2,1H3
OAAJLOHCGJYHJG-UHFFFAOYSA-N
CSID:2535252, http://www.chemspider.com/Chemical-Structure.2535252.html (accessed 02:08, Apr 20, 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) = 1.70 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 366.61 (Adapted Stein & Brown method) Melting Pt (deg C): 141.34 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.54E-006 (Modified Grain method) Subcooled liquid VP: 5.31E-005 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): 350.1 log Kow used: 1.70 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2652.4 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.13E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.303E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.70 (KowWin est) Log Kaw used: -6.535 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.235 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.4857 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0741 (months ) Biowin4 (Primary Survey Model) : 3.3947 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1221 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2821 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): 0.00708 Pa (5.31E-005 mm Hg) Log Koa (Koawin est ): 8.235 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000424 Octanol/air (Koa) model: 4.22E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0151 Mackay model : 0.0328 Octanol/air (Koa) model: 0.00336 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 8.7106 E-12 cm3/molecule-sec Half-Life = 1.228 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 14.735 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0239 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 167.9 Log Koc: 2.225 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 = 0.607 (BCF = 4.046) log Kow used: 1.70 (estimated) Volatilization from Water: Henry LC: 7.13E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.294E+005 hours (5391 days) Half-Life from Model Lake : 1.412E+006 hours (5.881E+004 days) Removal In Wastewater Treatment: Total removal: 2.05 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.95 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 0.0582 29.5 1000 Water 30.5 1.44e+003 1000 Soil 69.4 2.88e+003 1000 Sediment 0.0895 1.3e+004 0 Persistence Time: 1.57e+003 hr
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