Try beta.chemspider
4-{[(2-Fluorophenyl)sulfonyl]amino}benzamide
c1ccc(c(c1)F)S(=O)(=O)Nc2ccc(cc2)C(=O)N
InChI=1S/C13H11FN2O3S/c14-11-3-1-2-4-12(11)20(18,19)16-10-7-5-9(6-8-10)13(15)17/h1-8,16H,(H2,15,17)
GJNBWFPFLPCLTC-UHFFFAOYSA-N
CSID:1992027, http://www.chemspider.com/Chemical-Structure.1992027.html (accessed 19:13, Jul 6, 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) = 1.58 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 483.32 (Adapted Stein & Brown method) Melting Pt (deg C): 204.81 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.04E-010 (Modified Grain method) Subcooled liquid VP: 7.23E-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): 595.7 log Kow used: 1.58 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 181.83 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.12E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.876E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.58 (KowWin est) Log Kaw used: -11.339 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.919 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0076 Biowin2 (Non-Linear Model) : 0.0001 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0877 (months ) Biowin4 (Primary Survey Model) : 3.6420 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0463 Biowin6 (MITI Non-Linear Model): 0.0003 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4952 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): 9.64E-006 Pa (7.23E-008 mm Hg) Log Koa (Koawin est ): 12.919 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.311 Octanol/air (Koa) model: 2.04 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.918 Mackay model : 0.961 Octanol/air (Koa) model: 0.994 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 41.4088 E-12 cm3/molecule-sec Half-Life = 0.258 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.100 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.94 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 554.5 Log Koc: 2.744 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 = 0.515 (BCF = 3.272) log Kow used: 1.58 (estimated) Volatilization from Water: Henry LC: 1.12E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.968E+009 hours (3.737E+008 days) Half-Life from Model Lake : 9.783E+010 hours (4.076E+009 days) Removal In Wastewater Treatment: Total removal: 2.00 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.91 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 1.74e-005 6.2 1000 Water 32.8 1.44e+003 1000 Soil 67.1 2.88e+003 1000 Sediment 0.0885 1.3e+004 0 Persistence Time: 1.54e+003 hr
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