ChemSpider 2D Image | Methanesulfonyl fluoride | CH3FO2S

Methanesulfonyl fluoride

  • Molecular FormulaCH3FO2S
  • Average mass98.097 Da
  • Monoisotopic mass97.983780 Da
  • ChemSpider ID10734

More details:






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

Fluorure de méthanesulfonyle [French] [ACD/IUPAC Name]
Methanesulfonyl fluoride [ACD/Index Name] [ACD/IUPAC Name]
Methansulfonylfluorid [German] [ACD/IUPAC Name]
209-192-2 [EINECS]
4-04-00-00027 [Beilstein]
40736-26-3 [RN]
558-25-8 [RN]
Fluoro methyl sulfone
Fluoromethyl sulfone; Mesyl fluoride
Fumette
More...

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

178950_ALDRICH [DBID]
BRN 1740836 [DBID]
HSDB 6397 [DBID]
MFCD00007423 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 123.5±9.0 °C at 760 mmHg
Vapour Pressure: 16.0±0.2 mmHg at 25°C
Enthalpy of Vaporization: 34.7±3.0 kJ/mol
Flash Point: 28.5±18.7 °C
Index of Refraction: 1.355
Molar Refractivity: 15.6±0.4 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 0.55
ACD/LogD (pH 5.5): 0.16
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 29.08
ACD/LogD (pH 7.4): 0.16
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 29.08
Polar Surface Area: 43 Å2
Polarizability: 6.2±0.5 10-24cm3
Surface Tension: 28.1±3.0 dyne/cm
Molar Volume: 71.5±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) =  0.96
    Log Kow (Exper. database match) =  0.55
       Exper. Ref:  Pomona (1987)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  124.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -31.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  13.4  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  123.5 deg C
    VP  (exp database):  1.09E+01 mm Hg at 20 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  4.016e+004
       log Kow used: 0.55 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  3e+004 mg/L (20 deg C)
        Exper. Ref:  SNOW,AW & BARGER,WR (1988)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L
    Wat Sol (Exper. database match) =  30000.00
       Exper. Ref:  SNOW,AW & BARGER,WR (1988)

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acid Chloride/Halide

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.80E-005  atm-m3/mole
   Group Method:   Incomplete
   Exper Database: 2.81E-05  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.306E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.55  (exp database)
  Log Kaw used:  -2.940  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  3.490
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7008
   Biowin2 (Non-Linear Model)     :   0.8342
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9824  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7062  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4381
   Biowin6 (MITI Non-Linear Model):   0.0137
 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):  1.45E+003 Pa (10.9 mm Hg)
  Log Koa (Koawin est  ): 3.490
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.06E-009 
       Octanol/air (Koa) model:  7.59E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  7.46E-008 
       Mackay model           :  1.65E-007 
       Octanol/air (Koa) model:  6.07E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.0608 E-12 cm3/molecule-sec
      Half-Life =    10.083 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.2E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.124
      Log Koc:  0.787 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.55 (expkow database)

 Volatilization from Water:
    Henry LC:  2.81E-005 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:      21.65  hours
    Half-Life from Model Lake :      319.2  hours   (13.3 days)

 Removal In Wastewater Treatment:
    Total removal:               3.36  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  percent
    Total to Air:                1.52  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       10              242          1000       
   Water     43.8            360          1000       
   Soil      46.1            720          1000       
   Sediment  0.0828          3.24e+003    0          
     Persistence Time: 332 hr




                    

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