ChemSpider 2D Image | Methanesulfonyl chloride | CH3ClO2S

Methanesulfonyl chloride

  • Molecular FormulaCH3ClO2S
  • Average mass114.551 Da
  • Monoisotopic mass113.954224 Da
  • ChemSpider ID29037

More details:



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

chloromethylsulfone
Chlorure de méthanesulfonyle [French] [ACD/IUPAC Name]
Mesyl chloride
Methane sulphonyl chloride
Methanesulfonic acid chloride
Methanesulfonyl chloride [ACD/Index Name] [ACD/IUPAC Name] [Wiki]
Methanesulphonyl chloride
Methansulfonylchlorid [German] [ACD/IUPAC Name]
Methyl sulfonyl chloride
Methylsulfonyl chloride
More...

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

471259_ALDRICH [DBID]
527955_ALDRICH [DBID]
AI3-52234 [DBID]
HSDB 5605 [DBID]
MFCD00007454 [DBID]
NSC 15039 [DBID]
NSC15039 [DBID]
UN3246 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      24/25-26-34 Alfa Aesar A13383
      4-9-20-23-26-27-36/37/39-45 Alfa Aesar A13383
      6.1 Alfa Aesar A13383
      Danger Alfa Aesar A13383
      Danger Biosynth Q-201363
      DANGER: POISON, irritates skin, eyes, lungs Alfa Aesar A13383
      GHS05; GHS06 Biosynth Q-201363
      H300; H310; H315; H318; H330 Biosynth Q-201363
      H301-H311-H330-H314 Alfa Aesar A13383
      P260; P264; P280; P284; P302+P350; P305+P351+P338 Biosynth Q-201363
      P260-P301+P310-P303+P361+P353-P304+P340-P305+P351+P338-P320-P330-P361-P405-P501a Alfa Aesar A13383
      Toxic/Corrosive SynQuest 6162-5-01
  • Gas Chromatography
    • Retention Index (Normal Alkane):

      742 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.20 mm; Column length: 25 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 50 C; End T: 250 C; CAS no: 124630; Active phase: OV-101; Carrier gas: N2/He; Phase thickness: 0.10 um; Data type: Normal alkane RI; Authors: Zenkevich, I.G., Experimentally measured retention indices., 2005.) NIST Spectra nist ri
      774 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 6.1 m; Column type: Packed; Start T: 130 C; CAS no: 124630; Active phase: Methyl silicone; Carrier gas: Nitrogen; Substrate: Chromaton N AW (0.20-0.25 mm); Data type: Normal alkane RI; Authors: Seifert, R.; Kalina, J.; Sxec, P.; Zbirovsky, M., GasChromatographische bestimmung von chlorierten C1-sulfonylchloriden, Sbornik Vysoke skoly chemicko-technologicke v Prage, C23, 1976, 21-26.) NIST Spectra nist ri
      778 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 6.1 m; Column type: Packed; Start T: 150 C; CAS no: 124630; Active phase: Methyl silicone; Carrier gas: Nitrogen; Substrate: Chromaton N AW (0.20-0.25 mm); Data type: Normal alkane RI; Authors: Seifert, R.; Kalina, J.; Sxec, P.; Zbirovsky, M., GasChromatographische bestimmung von chlorierten C1-sulfonylchloriden, Sbornik Vysoke skoly chemicko-technologicke v Prage, C23, 1976, 21-26.) NIST Spectra nist ri
      1199.5 (Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.18 mm; Column length: 20 m; Column type: Capillary; Description: 50C(1.2min) =>16C/min =>150C => 66C/min => 240C (2.5min); CAS no: 124630; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.18 um; Data type: Normal alkane RI; Authors: LECO Corporation, Qualitative comparison of whisky samples using fast GC/TOFMS, 2003.) NIST Spectra nist ri
    • Retention Index (Linear):

      1216 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 50 C; End T: 230 C; CAS no: 124630; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Shimoda, M.; Peralta, R.R.; Osajima, Y., Headspace gas analysis of fish sauce, J. Agric. Food Chem., 44, 1996, 3601-3605.) NIST Spectra nist ri

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

Density: 1.5±0.1 g/cm3
Boiling Point: 160.7±0.0 °C at 760 mmHg
Vapour Pressure: 3.1±0.2 mmHg at 25°C
Enthalpy of Vaporization: 38.1±3.0 kJ/mol
Flash Point: 42.2±18.7 °C
Index of Refraction: 1.438
Molar Refractivity: 20.3±0.4 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 0.23
ACD/LogD (pH 5.5): 0.27
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 33.54
ACD/LogD (pH 7.4): 0.27
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 33.54
Polar Surface Area: 43 Å2
Polarizability: 8.1±0.5 10-24cm3
Surface Tension: 39.0±3.0 dyne/cm
Molar Volume: 77.5±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) =  1.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  155.59  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -7.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.29  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  162 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  8591
       log Kow used: 1.27 (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 :   4.38E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.018E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.27  (KowWin est)
  Log Kaw used:  -2.747  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.017
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6930
   Biowin2 (Non-Linear Model)     :   0.7993
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9460  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6825  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3718
   Biowin6 (MITI Non-Linear Model):   0.3183
 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):  277 Pa (2.08 mm Hg)
  Log Koa (Koawin est  ): 4.017
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.08E-008 
       Octanol/air (Koa) model:  2.55E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.91E-007 
       Mackay model           :  8.65E-007 
       Octanol/air (Koa) model:  2.04E-007 

 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): 6.28E-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 = 0.280 (BCF = 1.906)
       log Kow used: 1.27 (estimated)

 Volatilization from Water:
    Henry LC:  4.38E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       15.4  hours
    Half-Life from Model Lake :      257.7  hours   (10.74 days)

 Removal In Wastewater Treatment:
    Total removal:               4.19  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  percent
    Total to Air:                2.31  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       10.2            242          1000       
   Water     39              360          1000       
   Soil      50.7            720          1000       
   Sediment  0.0839          3.24e+003    0          
     Persistence Time: 339 hr




                    

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