4-[3-(3-Fluorophenyl)-5,5-dimethyl-4-oxo-4,5-dihydro-2-furanyl]benzenesulfonamide
CC1(C(=O)C(=C(O1)c2ccc(cc2)S(=O)(=O)N)c3cccc(c3)F)C
InChI=1S/C18H16FNO4S/c1-18(2)17(21)15(12-4-3-5-13(19)10-12)16(24-18)11-6-8-14(9-7-11)25(20,22)23/h3-10H,1-2H3,(H2,20,22,23)
IJWPAFMIFNSIGD-UHFFFAOYSA-N
CSID:8017569, http://www.chemspider.com/Chemical-Structure.8017569.html (accessed 21:47, Sep 24, 2023)
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) = 2.44 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 495.54 (Adapted Stein & Brown method) Melting Pt (deg C): 210.52 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.81E-010 (Modified Grain method) Subcooled liquid VP: 3.56E-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): 43.8 log Kow used: 2.44 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 20.157 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ketones Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.84E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.136E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.44 (KowWin est) Log Kaw used: -10.124 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.564 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.7590 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7503 (months ) Biowin4 (Primary Survey Model) : 3.1544 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0922 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0699 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): 4.75E-006 Pa (3.56E-008 mm Hg) Log Koa (Koawin est ): 12.564 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.632 Octanol/air (Koa) model: 0.899 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.958 Mackay model : 0.981 Octanol/air (Koa) model: 0.986 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 132.4490 E-12 cm3/molecule-sec Half-Life = 0.081 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.969 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 126.000000 E-17 cm3/molecule-sec Half-Life = 0.009 Days (at 7E11 mol/cm3) Half-Life = 13.097 Min Fraction sorbed to airborne particulates (phi): 0.969 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1579 Log Koc: 3.198 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 = 1.177 (BCF = 15.03) log Kow used: 2.44 (estimated) Volatilization from Water: Henry LC: 1.84E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.049E+008 hours (2.52E+007 days) Half-Life from Model Lake : 6.599E+009 hours (2.75E+008 days) Removal In Wastewater Treatment: Total removal: 2.94 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.84 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 0.000365 0.196 1000 Water 15.7 1.44e+003 1000 Soil 84.1 2.88e+003 1000 Sediment 0.121 1.3e+004 0 Persistence Time: 2.23e+003 hr
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