ChemSpider 2D Image | Methyl mesylate | C2H6O3S

Methyl mesylate

  • Molecular FormulaC2H6O3S
  • Average mass110.132 Da
  • Monoisotopic mass110.003761 Da
  • ChemSpider ID4013

More details:



Featured data source



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

200-625-0 [EINECS]
4-04-00-00011 [Beilstein]
66-27-3 [RN]
Méthanesulfonate de méthyle [French] [ACD/IUPAC Name]
Methanesulfonic acid, methyl ester [ACD/Index Name]
Methyl mesylate
methyl methane sulfonate
Methyl methanesulfonate [ACD/IUPAC Name]
Methyl methanesulfonic acid
Methyl methansulfonate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AT5C31J09G [DBID]
UNII-AT5C31J09G [DBID]
129925_ALDRICH [DBID]
64294_FLUKA [DBID]
AI3-50052 [DBID]
BRN 1098586 [DBID]
BSPBio_002751 [DBID]
CB 1540 [DBID]
CB1540 [DBID]
CCRIS 396 [DBID]
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  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      colourless liquid Oxford University Chemical Safety Data (No longer updated) More details
    • Stability:

      Stable. Combustible. Incompatible with strong oxidizing agents,strong acids, strong bases. Oxford University Chemical Safety Data (No longer updated) More details
    • Toxicity:

      ORL-RAT LD50 225 mg kg-1, IPR-RAT LD50 114 mg kg-1, SCU-RAT LD50 125 mg kg-1, IVN-RAT LD50 175 mg kg-1, ORL-QAL LD50 75 mg kg-1, ORL BWD LD50 56 mg kg-1 Oxford University Chemical Safety Data (No longer updated) More details
    • Safety:

      45-22-36/37/38-68 Alfa Aesar H55120
      53-20-23-26-36/37/39-45-60 Alfa Aesar H55120
      6.1 Alfa Aesar H55120
      Danger Alfa Aesar H55120
      Danger Biosynth W-104766
      GHS06; GHS08 Biosynth W-104766
      Gloves, safety glasses, good ventilation. Handle as a possible carcinogen. Oxford University Chemical Safety Data (No longer updated) More details
      H301; H315; H319; H335; H350 Biosynth W-104766
      H301-H350-H341-H315-H319-H335 Alfa Aesar H55120
      IRRITANT Matrix Scientific 099084
      P201; P261; P301+P310; P305+P351+P338; P308+P313 Biosynth W-104766
      P261-P280-P301+P310-P305+P351+P338-P405-P501a Alfa Aesar H55120
    • Chemical Class:

      A methanesulfonate ester resulting from the formal condensation of methanesulfonic acid with methanol. ChEBI CHEBI:25255
    • Drug Status:

      experimental Microsource [00330003]
    • Compound Source:

      synthetic Microsource [00330003]
  • Gas Chromatography
    • Retention Index (Kovats):

      803 (estimated with error: 89) NIST Spectra mainlib_341348, replib_1553, replib_230494
    • Retention Index (Lee):

      131.02 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 10 K/min; Start T: 40 C; End T: 310 C; Start time: 1 min; CAS no: 66273; Active phase: DB-5MS; Phase thickness: 0.5 um; Data type: Lee RI; Authors: Chen, P.H.; Keeran, W.S.; Van Ausdale, W.A.; Schindler, D.R.; Roberts, D.W., Application of Lee retention indices to the confirmation of tentatively identified compounds from GC/MS analysis of environmental samples, Technical paper, Analytical Services Division, Environmental Science&Engineering, Inc, PO Box 1703, Gainesville, FL 32602, 2002, 11.) NIST Spectra nist ri
      137.85 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 40 C; End T: 310 C; Start time: 1 min; CAS no: 66273; Active phase: DB-5MS; Phase thickness: 0.5 um; Data type: Lee RI; Authors: Chen, P.H.; Keeran, W.S.; Van Ausdale, W.A.; Schindler, D.R.; Roberts, D.W., Application of Lee retention indices to the confirmation of tentatively identified compounds from GC/MS analysis of environmental samples, Technical paper, Analytical Services Division, Environmental Science&Engineering, Inc, PO Box 1703, Gainesville, FL 32602, 2002, 11.) NIST Spectra nist ri

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

Density: 1.2±0.1 g/cm3
Boiling Point: 202.1±9.0 °C at 760 mmHg
Vapour Pressure: 0.4±0.4 mmHg at 25°C
Enthalpy of Vaporization: 42.0±3.0 kJ/mol
Flash Point: 104.4±0.0 °C
Index of Refraction: 1.406
Molar Refractivity: 21.9±0.4 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: -0.57
ACD/LogD (pH 5.5): -0.67
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 10.29
ACD/LogD (pH 7.4): -0.67
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 10.29
Polar Surface Area: 52 Å2
Polarizability: 8.7±0.5 10-24cm3
Surface Tension: 33.9±3.0 dyne/cm
Molar Volume: 88.9±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) =  -0.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  167.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -2.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.318  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  20 deg C
    BP  (exp database):  202.5 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  3.964e+005
       log Kow used: -0.66 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.3786e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.03E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.162E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.66  (KowWin est)
  Log Kaw used:  -3.783  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.123
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6951
   Biowin2 (Non-Linear Model)     :   0.8092
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9558  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6888  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3853
   Biowin6 (MITI Non-Linear Model):   0.3510
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6769
 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):  38.9 Pa (0.292 mm Hg)
  Log Koa (Koawin est  ): 3.123
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.71E-008 
       Octanol/air (Koa) model:  3.26E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.78E-006 
       Mackay model           :  6.16E-006 
       Octanol/air (Koa) model:  2.61E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.2312 E-12 cm3/molecule-sec
      Half-Life =    46.263 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 4.47E-006 (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 = 0.500 (BCF = 3.162)
       log Kow used: -0.66 (estimated)

 Volatilization from Water:
    Henry LC:  4.03E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      153.5  hours   (6.397 days)
    Half-Life from Model Lake :       1763  hours   (73.45 days)

 Removal In Wastewater Treatment:
    Total removal:               2.07  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  percent
    Total to Air:                0.23  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       8.53            1.11e+003    1000       
   Water     44.6            360          1000       
   Soil      46.8            720          1000       
   Sediment  0.0817          3.24e+003    0          
     Persistence Time: 376 hr




                    

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