Trifluoromethanesulfonic anhydride C2F6O5S2 structure

Flashcard maker : Joseph Fraser
Molecular Formula C2F6O5S2
Average mass 282.139 Da
Density 2.0±0.1 g/cm3
Boiling Point 82.6±0.0 °C at 760 mmHg
Flash Point -0.6±25.9 °C
Molar Refractivity 31.4±0.4 cm3
Polarizability 12.5±0.5 10-24cm3
Surface Tension 34.1±3.0 dyne/cm
Molar Volume 142.8±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      -80 °C SynQuest
      -80 °C Alfa Aesar
      -80 °C Jean-Claude Bradley Open Melting Point Dataset 8636
      -80 °C Alfa Aesar A11767
      -80 °C SynQuest 26910, 6164-2-13
      80 °C Biosynth Q-101271
      -80 °C LabNetwork LN00008016
    • Experimental Boiling Point:

      81-83 °C Alfa Aesar
      81-83 °C Alfa Aesar A11767
      83-84 °C SynQuest 26910, 6164-2-13
      81-83 °C Oakwood
      [007526]
      81 °C Biosynth Q-101271
      81-83 °C LabNetwork LN00008016
    • Experimental Vapor Pressure:

      8 mmHg SynQuest
      8 °C SynQuest 26910
      8 mmHg SynQuest 26910, 6164-2-13
    • Experimental Flash Point:

      83 °C Biosynth Q-101271
    • Experimental Gravity:

      20 g/mL Merck Millipore 2615
      20 g/l Merck Millipore 2615, 818043
      1.677 g/mL Biosynth Q-101271
      20 g/mL SynQuest 6164-2-13
      1.72 g/mL Alfa Aesar A11767
      1.677 g/mL SynQuest 6164-2-13
      1.677 g/mL Oakwood
      [007526]
      1.677 g/mL Fluorochem
      83 g/mL Biosynth Q-101271
      1.677 g/l Fluorochem 007526
    • Experimental Refraction Index:

      1.321 Alfa Aesar A11767
      1.3212 SynQuest 26910, 6164-2-13
  • Miscellaneous
    • Safety:

      14-34 Alfa Aesar A11767
      8 Alfa Aesar A11767
      8-26-30-36/37/39-45-60 Alfa Aesar A11767
      Corrosive/Harmful/Moisture Sensitive/Store under Argon SynQuest 26910, 6164-2-13
      Danger Alfa Aesar A11767
      Danger Biosynth Q-101271
      DANGER: CORROSIVE, burns skin, eyes, and lungs Alfa Aesar A11767
      DANGER: CORROSIVE, WATER REACTIVE, burns skin and eyes. Alfa Aesar A11767
      GHS05; GHS07 Biosynth Q-101271
      H302; H314 Biosynth Q-101271
      H314-EUH014 Alfa Aesar A11767
      P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501a Alfa Aesar A11767
      P280; P305+P351+P338; P310 Biosynth Q-101271
      R14,R21/22,R34,R36/37/38 SynQuest 26910
      R14,R21/22,R35,R36/37/38 SynQuest 6164-2-13
      S3/7,S23,S24/25,S26,S36/37/39,S43,S45 SynQuest 26910
      S7/8,S20/21,S23,S24/25,S26,S27/28,S36/37/39,S43,S45,S46,S49 SynQuest 6164-2-13
  • Gas Chromatography
    • Retention Index (Kovats):

      978 (estimated with error: 89) NIST Spectra mainlib_235631

Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module

Density: 2.0±0.1 g/cm3
Boiling Point: 82.6±0.0 °C at 760 mmHg
Vapour Pressure: 86.8±0.1 mmHg at 25°C
Enthalpy of Vaporization: 31.0±3.0 kJ/mol
Flash Point: -0.6±25.9 °C
Index of Refraction: 1.359
Molar Refractivity: 31.4±0.4 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.12
ACD/LogD (pH 5.5): 2.87
ACD/BCF (pH 5.5): 89.10
ACD/KOC (pH 5.5): 865.64
ACD/LogD (pH 7.4): 2.87
ACD/BCF (pH 7.4): 89.10
ACD/KOC (pH 7.4): 865.64
Polar Surface Area: 94 Å2
Polarizability: 12.5±0.5 10-24cm3
Surface Tension: 34.1±3.0 dyne/cm
Molar Volume: 142.8±3.0 cm3

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™

 
 Log Octanol-Water Partition Coef (SRC):
 Log Kow (KOWWIN v1.67 estimate) = 3.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 273.79 (Adapted Stein & Brown method)
 Melting Pt (deg C): 77.09 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.00248 (Modified Grain method)
 Subcooled liquid VP: 0.00776 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): 11.6
 log Kow used: 3.66 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 445.03 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
 Class(es) found:
 Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.17E-006 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 7.937E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 3.66 (KowWin est)
 Log Kaw used: -4.320 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 7.980
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : -0.4276
 Biowin2 (Non-Linear Model) : 0.0000
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 1.5498 (recalcitrant)
 Biowin4 (Primary Survey Model) : 2.8919 (weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : -0.0229
 Biowin6 (MITI Non-Linear Model): 0.0000
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.8361
 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): 1.03 Pa (0.00776 mm Hg)
 Log Koa (Koawin est ): 7.980
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 2.9E-006 
 Octanol/air (Koa) model: 2.34E-005 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.000105 
 Mackay model : 0.000232 
 Octanol/air (Koa) model: 0.00187 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 0.0000 E-12 cm3/molecule-sec
 Half-Life = -------
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.000168 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 133
 Log Koc: 2.124 

 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 = 2.121 (BCF = 132)
 log Kow used: 3.66 (estimated)

 Volatilization from Water:
 Henry LC: 1.17E-006 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 842.2 hours (35.09 days)
 Half-Life from Model Lake : 9329 hours (388.7 days)

 Removal In Wastewater Treatment:
 Total removal: 17.26 percent
 Total biodegradation: 0.22 percent
 Total sludge adsorption: 16.99 percent
 Total to Air: 0.06 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.549 1e+005 1000 
 Water 6.57 4.32e+003 1000 
 Soil 91.8 8.64e+003 1000 
 Sediment 1.12 3.89e+004 0 
 Persistence Time: 4.87e+003 hr

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