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2-Oxo-2H-chromen-4-yl trifluoromethanesulfonate
FC(F)(F)S(=O)(=O)OC=1c2c(OC(=O)C=1)cccc2
InChI=1S/C10H5F3O5S/c11-10(12,13)19(15,16)18-8-5-9(14)17-7-4-2-1-3-6(7)8/h1-5H
LIGSOIHKWHISGT-UHFFFAOYSA-N
CSID:9176061, http://www.chemspider.com/Chemical-Structure.9176061.html (accessed 06:06, Jun 13, 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) = 1.97 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 394.81 (Adapted Stein & Brown method) Melting Pt (deg C): 144.14 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.9E-007 (Modified Grain method) Subcooled liquid VP: 1.11E-005 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): 274 log Kow used: 1.97 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 776.26 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.38E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.748E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.97 (KowWin est) Log Kaw used: -6.012 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.982 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2612 Biowin2 (Non-Linear Model) : 0.0596 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1763 (months ) Biowin4 (Primary Survey Model) : 3.3778 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2718 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5527 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): 0.00148 Pa (1.11E-005 mm Hg) Log Koa (Koawin est ): 7.982 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00203 Octanol/air (Koa) model: 2.36E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0682 Mackay model : 0.14 Octanol/air (Koa) model: 0.00188 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 32.3056 E-12 cm3/molecule-sec Half-Life = 0.331 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.973 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec Half-Life = 0.546 Days (at 7E11 mol/cm3) Half-Life = 13.097 Hrs Fraction sorbed to airborne particulates (phi): 0.104 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1105 Log Koc: 3.043 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 = 0.819 (BCF = 6.597) log Kow used: 1.97 (estimated) Volatilization from Water: Henry LC: 2.38E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.22E+004 hours (1758 days) Half-Life from Model Lake : 4.605E+005 hours (1.919E+004 days) Removal In Wastewater Treatment: Total removal: 2.22 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.12 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 0.101 4.95 1000 Water 27.1 1.44e+003 1000 Soil 72.6 2.88e+003 1000 Sediment 0.104 1.3e+004 0 Persistence Time: 1.37e+003 hr
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