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4-[2-Fluoro-4-(methylsulfonyl)phenyl]-3-(4-methoxy-3-methylphenyl)-5,5-dimethyl-2(5H)-furanone
O=C2OC(C(=C2\c1cc(c(OC)cc1)C)\c3ccc(cc3F)S(=O)(=O)C)(C)C
InChI=1S/C21H21FO5S/c1-12-10-13(6-9-17(12)26-4)18-19(21(2,3)27-20(18)23)15-8-7-14(11-16(15)22)28(5,24)25/h6-11H,1-5H3
DKGSWQARQFMOIW-UHFFFAOYSA-N
CSID:8287360, http://www.chemspider.com/Chemical-Structure.8287360.html (accessed 21:07, Apr 30, 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) = 3.28 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 533.07 (Adapted Stein & Brown method) Melting Pt (deg C): 228.05 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.62E-011 (Modified Grain method) Subcooled liquid VP: 3.96E-009 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): 4.573 log Kow used: 3.28 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.0849 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.00E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.049E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.28 (KowWin est) Log Kaw used: -9.911 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.191 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0782 Biowin2 (Non-Linear Model) : 0.0003 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6936 (recalcitrant) Biowin4 (Primary Survey Model) : 3.3618 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2253 Biowin6 (MITI Non-Linear Model): 0.0004 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4109 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): 5.28E-007 Pa (3.96E-009 mm Hg) Log Koa (Koawin est ): 13.191 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.68 Octanol/air (Koa) model: 3.81 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.995 Mackay model : 0.998 Octanol/air (Koa) model: 0.997 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 66.1352 E-12 cm3/molecule-sec Half-Life = 0.162 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.941 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 25.199999 E-17 cm3/molecule-sec Half-Life = 0.045 Days (at 7E11 mol/cm3) Half-Life = 1.091 Hrs Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.436E+004 Log Koc: 4.387 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 = 1.823 (BCF = 66.52) log Kow used: 3.28 (estimated) Volatilization from Water: Henry LC: 3E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.925E+008 hours (1.635E+007 days) Half-Life from Model Lake : 4.282E+009 hours (1.784E+008 days) Removal In Wastewater Treatment: Total removal: 8.91 percent Total biodegradation: 0.15 percent Total sludge adsorption: 8.76 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 0.00161 0.852 1000 Water 5.91 4.32e+003 1000 Soil 93.7 8.64e+003 1000 Sediment 0.349 3.89e+004 0 Persistence Time: 6.37e+003 hr
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