ChemSpider 2D Image | Ethyl Mesilate | C3H8O3S

Ethyl Mesilate

  • Molecular FormulaC3H8O3S
  • Average mass124.159 Da
  • Monoisotopic mass124.019417 Da
  • ChemSpider ID5887

More details:



Featured data source



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

200-536-7 [EINECS]
4-04-00-00012 (Beilstein Handbook Reference) [Beilstein]
62-50-0 [RN]
ethyl ester of methanesulfonic acid
Ethyl ester of methanesulphonic acid
ethyl ester of methylsulfonic acid
Ethyl ester of methylsulphonic acid
Ethyl Mesilate
Ethyl Mesylate
ethyl methane sulfonate
More...

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

9H154DI0UP [DBID]
UNII-9H154DI0UP [DBID]
64292_FLUKA [DBID]
AI3-26396 [DBID]
AIDS004240 [DBID]
AIDS-004240 [DBID]
BRN 0773969 [DBID]
CB 1528 [DBID]
CCRIS 299 [DBID]
D005020 [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      colourless liquid Oxford University Chemical Safety Data (No longer updated) More details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 water, alkalies, oxidizing agents. Oxford University Chemical Safety Data (No longer updated) More details
    • Toxicity:

      IPR-MUS LD50 435 mg kg-1, IPR-RAT LD50 350 mg kg-1 Oxford University Chemical Safety Data (No longer updated) More details
    • Safety:

      46-22-40-62-63 Alfa Aesar A12938
      53-36/37-60 Alfa Aesar A12938
      6.1 Alfa Aesar A12938
      Danger Alfa Aesar A12938
      DANGER: POISON, irritates skin, eyes, lungs Alfa Aesar A12938
      GHS07; GHS08 Biosynth W-104993
      H302; H351 Biosynth W-104993
      H340-H351-H361-H302 Alfa Aesar A12938
      P281 Biosynth W-104993
      P281-P264-P301+P312-P308+P313-P405-P501a Alfa Aesar A12938
      Safety glasses, gloves, good ventilation. Handle as a possible carcinogen. Oxford University Chemical Safety Data (No longer updated) More details
      Warning Biosynth W-104993
    • Chemical Class:

      A methanesulfonate ester resulting from the formal condensation of methanesulfonic acid with ethanol. ChEBI CHEBI:23994
  • Gas Chromatography
    • Retention Index (Kovats):

      902 (estimated with error: 89) NIST Spectra mainlib_291426, replib_230503
    • Retention Index (Lee):

      146.35 (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: 62500; 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
      150.77 (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: 62500; 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: 214.4±9.0 °C at 760 mmHg
Vapour Pressure: 0.2±0.4 mmHg at 25°C
Enthalpy of Vaporization: 43.2±3.0 kJ/mol
Flash Point: 100.0±0.0 °C
Index of Refraction: 1.416
Molar Refractivity: 26.5±0.4 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: -0.03
ACD/LogD (pH 5.5): -0.32
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 15.96
ACD/LogD (pH 7.4): -0.32
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 15.96
Polar Surface Area: 52 Å2
Polarizability: 10.5±0.5 10-24cm3
Surface Tension: 33.9±3.0 dyne/cm
Molar Volume: 105.5±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) =  -0.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  188.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  9.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.185  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  < 25 deg C
    BP  (exp database):  213.25 deg C
    VP  (exp database):  2.06E-01 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.345e+005
       log Kow used: -0.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.743e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.35E-006  atm-m3/mole
   Group Method:   Incomplete
   Exper Database: 2.59E-07  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.247E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.17  (KowWin est)
  Log Kaw used:  -4.975  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  4.805
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6884
   Biowin2 (Non-Linear Model)     :   0.7766
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9248  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6686  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3930
   Biowin6 (MITI Non-Linear Model):   0.3566
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7029
 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):  27.5 Pa (0.206 mm Hg)
  Log Koa (Koawin est  ): 4.805
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.09E-007 
       Octanol/air (Koa) model:  1.57E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.95E-006 
       Mackay model           :  8.74E-006 
       Octanol/air (Koa) model:  1.25E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.9571 E-12 cm3/molecule-sec
      Half-Life =    11.176 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 6.34E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  22.44
      Log Koc:  1.351 

 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: -0.17 (estimated)

 Volatilization from Water:
    Henry LC:  2.59E-007 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:       2520  hours   (105 days)
    Half-Life from Model Lake : 2.758E+004  hours   (1149 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       3.47            268          1000       
   Water     41.8            360          1000       
   Soil      54.7            720          1000       
   Sediment  0.0769          3.24e+003    0          
     Persistence Time: 458 hr




                    

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