TMSOTf C4H9F3O3SSi structure

Flashcard maker : Marguerite Castillo

Molecular Formula C4H9F3O3SSi
Average mass 222.258 Da
Density 1.3±0.1 g/cm3
Boiling Point 140.0±35.0 °C at 760 mmHg
Flash Point 38.5±25.9 °C
Molar Refractivity 40.2±0.4 cm3
Polarizability 16.0±0.5 10-24cm3
Surface Tension 22.0±3.0 dyne/cm
Molar Volume 174.1±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Experimental Physico-chemical Properties
    • Experimental Boiling Point:

      39-40 deg C / 12 mm (162.5835-163.9426 °C / 760 mmHg)
      Alfa Aesar
      39-40 °C / 12 mm (162.5835-163.9426 °C / 760 mmHg)
      Alfa Aesar A12535
      140-141 °C SynQuest 27884, 6164-3-31
      77 °C / 80 mm (152.4023 °C / 760 mmHg)
      Oakwood
      [003015]
      39-40 °C / 12 mmHg (162.5835-163.9426 °C / 760 mmHg)
      Aspira Scientific 300455
      77 °C / 80 mmHg (152.4023 °C / 760 mmHg)
      (Literature) LabNetwork LN00194939
    • Experimental Flash Point:

      25 °C Alfa Aesar
      25 °C Alfa Aesar
      25 °F (-3.8889 °C)
      Alfa Aesar A12535
      25 °C SynQuest 27884, 6164-3-31
      25 °C Oakwood
      [003015]
      25 °C LabNetwork LN00194939
    • Experimental Gravity:

      20 g/mL Merck Millipore 2642
      20 g/l Merck Millipore 2642, 818129
      20 g/mL SynQuest 6164-3-31
      1.225 g/mL Alfa Aesar A12535
      1.225 g/mL SynQuest 6164-3-31
      1.15 g/mL Oakwood
      [003015]
      1.15 g/mL Fluorochem
      1.15 g/l Fluorochem S20400
    • Experimental Refraction Index:

      1.362 Alfa Aesar A12535
      1.36 SynQuest 27884, 6164-3-31
  • Miscellaneous
    • Appearance:

      Not Available Novochemy
      [NC-35480]
    • Safety:

      10/14/1934 Alfa Aesar A12535
      10/14/1934 12:00:00 AM Alfa Aesar A12535
      10-14-34 Alfa Aesar A12535
      20/21/22 Novochemy
      [NC-35480]
      20/21/36/37/39 Novochemy
      [NC-35480]
      3 Alfa Aesar A12535
      8-20-26-30-36/37/39-45-60 Alfa Aesar A12535
      Corrosive/Irritant/Flammable SynQuest 27884, 6164-3-31
      Danger Alfa Aesar A12535
      DANGER: FLAMMABLE, CORROSIVE, burns skin and eyes Alfa Aesar A12535
      Flammable/Corrosive/Air Sensitive/Moisture Sensitive/Keep Cold/Store under Argon SynQuest 6164-3-31
      GHS07; GHS09 Novochemy
      [NC-35480]
      H314-H226-EUH014 Alfa Aesar A12535
      H332; H403 Novochemy
      [NC-35480]
      P210-P260-P303+P361+P353-P305+P351+P338-P405-P501a Alfa Aesar A12535
      P309+P311; P211; P242 Novochemy
      [NC-35480]
      R10,R34,R36/37/38 SynQuest 27884, 6164-3-31
      S16,S23,S26,S36/37/39,S45 SynQuest 27884, 6164-3-31
      Warning Novochemy
      [NC-35480]
      Xn Novochemy
      [NC-35480]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 140.0±35.0 °C at 760 mmHg
Vapour Pressure: 7.8±0.2 mmHg at 25°C
Enthalpy of Vaporization: 36.2±3.0 kJ/mol
Flash Point: 38.5±25.9 °C
Index of Refraction: 1.379
Molar Refractivity: 40.2±0.4 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.54
ACD/LogD (pH 5.5): 2.76
ACD/BCF (pH 5.5): 73.05
ACD/KOC (pH 5.5): 750.89
ACD/LogD (pH 7.4): 2.76
ACD/BCF (pH 7.4): 73.05
ACD/KOC (pH 7.4): 750.89
Polar Surface Area: 52 Å2
Polarizability: 16.0±0.5 10-24cm3
Surface Tension: 22.0±3.0 dyne/cm
Molar Volume: 174.1±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) = 4.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 193.64 (Adapted Stein & Brown method)
 Melting Pt (deg C): 22.69 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 6.36 (Mean VP of Antoine & Grain methods)
 MP (exp database): < 25 deg C
 BP (exp database): 140 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 7.587
 log Kow used: 4.27 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 1278.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 5.96E-004 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 2.452E-001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 4.27 (KowWin est)
 Log Kaw used: -1.613 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 5.883
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.1213
 Biowin2 (Non-Linear Model) : 0.0030
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.1951 (months )
 Biowin4 (Primary Survey Model) : 3.2527 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.1043
 Biowin6 (MITI Non-Linear Model): 0.0000
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.5974
 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): 780 Pa (5.85 mm Hg)
 Log Koa (Koawin est ): 5.883
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 3.85E-009 
 Octanol/air (Koa) model: 1.87E-007 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 1.39E-007 
 Mackay model : 3.08E-007 
 Octanol/air (Koa) model: 1.5E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 0.4488 E-12 cm3/molecule-sec
 Half-Life = 23.832 Days (12-hr day; 1.5E6 OH/cm3)
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 2.23E-007 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 228.7
 Log Koc: 2.359 

 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 = 2.586 (BCF = 385.7)
 log Kow used: 4.27 (estimated)

 Volatilization from Water:
 Henry LC: 0.000596 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 2.986 hours
 Half-Life from Model Lake : 157.6 hours (6.566 days)

 Removal In Wastewater Treatment:
 Total removal: 52.46 percent
 Total biodegradation: 0.37 percent
 Total sludge adsorption: 40.35 percent
 Total to Air: 11.74 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 3.09 572 1000 
 Water 6.87 1.44e+003 1000 
 Soil 86.1 2.88e+003 1000 
 Sediment 3.95 1.3e+004 0 
 Persistence Time: 1.52e+003 hr




 

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