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ChemSpider 2D Image | Methyl trifluoromethanesulfonate | C2H3F3O3S

Methyl trifluoromethanesulfonate

  • Molecular FormulaC2H3F3O3S
  • Average mass164.104 Da
  • Monoisotopic mass163.975494 Da
  • ChemSpider ID9153

More details:



Molecule adopted by:



Validated by Experts, Validated by Users, Non-Validated, Removed by Users

Methanesulfonic acid, 1,1,1-trifluoro-, methyl ester [ACD/Index Name]
Methanesulfonic acid, trifluoro-, methyl ester
methyl (trifluoromethyl)sulfonate
methyl triflate
Methyl trifluoromethanesulfonate [ACD/IUPAC Name] [Wiki]
methyl trifluoromethanesulphonate
Methyl-trifluormethansulfonat [German] [ACD/IUPAC Name]
Trifluorométhanesulfonate de méthyle [French] [ACD/IUPAC Name]
[333-27-7]
183208-36-8 [RN]
More...

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

164283_ALDRICH [DBID]
AI3-62911 [DBID]
CCRIS 1158 [DBID]
MFCD00000409 [DBID]
NSC 270679 [DBID]
NSC270679 [DBID]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 96.5±0.0 °C at 760 mmHg
Vapour Pressure: 49.7±0.1 mmHg at 25°C
Enthalpy of Vaporization: 32.2±3.0 kJ/mol
Flash Point: 38.3±0.0 °C
Index of Refraction: 1.342
Molar Refractivity: 22.2±0.4 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.96
ACD/LogD (pH 5.5): 1.70
ACD/BCF (pH 5.5): 11.52
ACD/KOC (pH 5.5): 200.11
ACD/LogD (pH 7.4): 1.70
ACD/BCF (pH 7.4): 11.52
ACD/KOC (pH 7.4): 200.11
Polar Surface Area: 52 Å2
Polarizability: 8.8±0.5 10-24cm3
Surface Tension: 26.1±3.0 dyne/cm
Molar Volume: 105.3±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) =  1.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  151.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -4.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.66  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  5759
       log Kow used: 1.24 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  77985 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.17E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.372E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.24  (KowWin est)
  Log Kaw used:  -2.887  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.127
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1490
   Biowin2 (Non-Linear Model)     :   0.0068
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3236  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3366  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2765
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7565
 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):  447 Pa (3.35 mm Hg)
  Log Koa (Koawin est  ): 4.127
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.72E-009 
       Octanol/air (Koa) model:  3.29E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.43E-007 
       Mackay model           :  5.37E-007 
       Octanol/air (Koa) model:  2.63E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.0952 E-12 cm3/molecule-sec
      Half-Life =   112.353 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.9E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  56.2
      Log Koc:  1.750 

 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 = 0.252 (BCF = 1.788)
       log Kow used: 1.24 (estimated)

 Volatilization from Water:
    Henry LC:  3.17E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      24.97  hours   (1.04 days)
    Half-Life from Model Lake :      379.8  hours   (15.82 days)

 Removal In Wastewater Treatment:
    Total removal:               3.59  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  percent
    Total to Air:                1.70  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       8.48            2.7e+003     1000       
   Water     43.8            900          1000       
   Soil      47.7            1.8e+003     1000       
   Sediment  0.0986          8.1e+003     0          
     Persistence Time: 547 hr




                    

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