ChemSpider 2D Image | Methyl fluorosulfonate | CH3FO3S

Methyl fluorosulfonate

  • Molecular FormulaCH3FO3S
  • Average mass114.096 Da
  • Monoisotopic mass113.978691 Da
  • ChemSpider ID9486

More details:



Featured data source



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

207-004-3 [EINECS]
421-20-5 [RN]
Fluorosulfuric acid (HSO3), methyl ester [ACD/Index Name]
Fluorosulfuric acid methyl ester
Fluorosulfuric acid, methyl ester
Magic methyl
methyl fluoridosulfate
methyl fluorosulfate
Methyl fluorosulfonate [Wiki]
methyl fluorosulphate
More...

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

BRN 1098714 [DBID]
CCRIS 1135 [DBID]
HSDB 4375 [DBID]
NSC 66412 [DBID]
NSC66412 [DBID]
ZINC01693867 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 93.0±9.0 °C at 760 mmHg
Vapour Pressure: 57.3±0.2 mmHg at 25°C
Enthalpy of Vaporization: 31.9±3.0 kJ/mol
Flash Point: 10.0±18.7 °C
Index of Refraction: 1.364
Molar Refractivity: 17.3±0.4 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.42
ACD/LogD (pH 5.5): -0.13
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 20.31
ACD/LogD (pH 7.4): -0.13
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 20.31
Polar Surface Area: 52 Å2
Polarizability: 6.9±0.5 10-24cm3
Surface Tension: 31.4±3.0 dyne/cm
Molar Volume: 77.9±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) =  1.41

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  147.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -13.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  50.5  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -95 deg C
    BP  (exp database):  93 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  6621
       log Kow used: 1.41 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.04E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.145E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.41  (KowWin est)
  Log Kaw used:  -2.686  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.096
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6932
   Biowin2 (Non-Linear Model)     :   0.8004
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9470  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6831  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3905
   Biowin6 (MITI Non-Linear Model):   0.0087
 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):  6.44E+003 Pa (48.3 mm Hg)
  Log Koa (Koawin est  ): 4.096
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.66E-010 
       Octanol/air (Koa) model:  3.06E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.68E-008 
       Mackay model           :  3.73E-008 
       Octanol/air (Koa) model:  2.45E-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): 2.7E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  12.16
      Log Koc:  1.085 

 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 = 0.384 (BCF = 2.418)
       log Kow used: 1.41 (estimated)

 Volatilization from Water:
    Henry LC:  5.04E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       13.5  hours
    Half-Life from Model Lake :      236.8  hours   (9.867 days)

 Removal In Wastewater Treatment:
    Total removal:               4.54  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.81  percent
    Total to Air:                2.63  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       12.4            2.7e+003     1000       
   Water     36.6            360          1000       
   Soil      50.9            720          1000       
   Sediment  0.0833          3.24e+003    0          
     Persistence Time: 353 hr




                    

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