4-Ethyl-N-(3-fluoro-4-methylphenyl)benzenesulfonamide
CCc1ccc(cc1)S(=O)(=O)Nc2ccc(c(c2)F)C
InChI=1S/C15H16FNO2S/c1-3-12-5-8-14(9-6-12)20(18,19)17-13-7-4-11(2)15(16)10-13/h4-10,17H,3H2,1-2H3
QYEVLOMZRGGKAA-UHFFFAOYSA-N
CSID:4970935, http://www.chemspider.com/Chemical-Structure.4970935.html (accessed 12:49, Apr 19, 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) = 4.42 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 406.68 (Adapted Stein & Brown method) Melting Pt (deg C): 154.90 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.69E-007 (Modified Grain method) Subcooled liquid VP: 5.72E-006 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): 2.263 log Kow used: 4.42 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.50541 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.40E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.588E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.42 (KowWin est) Log Kaw used: -4.745 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.165 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0928 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9942 (months ) Biowin4 (Primary Survey Model) : 3.3009 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0995 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4051 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): 0.000763 Pa (5.72E-006 mm Hg) Log Koa (Koawin est ): 9.165 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00393 Octanol/air (Koa) model: 0.000359 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.124 Mackay model : 0.239 Octanol/air (Koa) model: 0.0279 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 67.7759 E-12 cm3/molecule-sec Half-Life = 0.158 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.894 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.182 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 9019 Log Koc: 3.955 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 = 2.702 (BCF = 503.5) log Kow used: 4.42 (estimated) Volatilization from Water: Henry LC: 4.4E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2281 hours (95.03 days) Half-Life from Model Lake : 2.503E+004 hours (1043 days) Removal In Wastewater Treatment: Total removal: 51.77 percent Total biodegradation: 0.49 percent Total sludge adsorption: 51.27 percent Total to Air: 0.01 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0898 3.79 1000 Water 11.9 1.44e+003 1000 Soil 78.3 2.88e+003 1000 Sediment 9.73 1.3e+004 0 Persistence Time: 1.84e+003 hr
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