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N-(3-Fluoro-4-methylphenyl)methanesulfonamide
Cc1ccc(cc1F)NS(=O)(=O)C
InChI=1S/C8H10FNO2S/c1-6-3-4-7(5-8(6)9)10-13(2,11)12/h3-5,10H,1-2H3
HBYKKLHGXQITRT-UHFFFAOYSA-N
CSID:4970991, http://www.chemspider.com/Chemical-Structure.4970991.html (accessed 04:57, May 15, 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) = 1.94 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 306.99 (Adapted Stein & Brown method) Melting Pt (deg C): 89.56 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000322 (Modified Grain method) Subcooled liquid VP: 0.00135 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): 935.8 log Kow used: 1.94 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5546.8 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.50E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.201E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.94 (KowWin est) Log Kaw used: -4.212 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.152 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.1045 Biowin2 (Non-Linear Model) : 0.0001 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2683 (weeks-months) Biowin4 (Primary Survey Model) : 3.4995 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1914 Biowin6 (MITI Non-Linear Model): 0.0013 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0984 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): 0.18 Pa (0.00135 mm Hg) Log Koa (Koawin est ): 6.152 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.67E-005 Octanol/air (Koa) model: 3.48E-007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000602 Mackay model : 0.00133 Octanol/air (Koa) model: 2.79E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 66.6996 E-12 cm3/molecule-sec Half-Life = 0.160 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.924 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.000967 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 118.7 Log Koc: 2.075 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 = 0.791 (BCF = 6.175) log Kow used: 1.94 (estimated) Volatilization from Water: Henry LC: 1.5E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 557.9 hours (23.25 days) Half-Life from Model Lake : 6206 hours (258.6 days) Removal In Wastewater Treatment: Total removal: 2.28 percent Total biodegradation: 0.09 percent Total sludge adsorption: 2.10 percent Total to Air: 0.08 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.243 3.85 1000 Water 32.4 900 1000 Soil 67.2 1.8e+003 1000 Sediment 0.117 8.1e+003 0 Persistence Time: 772 hr
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