ChemSpider 2D Image | Methanesulfonic acid | C4H6O3S

Methanesulfonic acid

  • Molecular FormulaC4H6O3S
  • Average mass134.154 Da
  • Monoisotopic mass134.003769 Da
  • ChemSpider ID270475

More details:

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16156-58-4 [RN]
2-Propin-1-yl-methansulfonat [German] [ACD/IUPAC Name]
2-Propinyl methanesulfonate
2-Propyn-1-ol, methanesulfonate [ACD/Index Name]
2-Propyn-1-yl methanesulfonate [ACD/IUPAC Name]
2-Propynyl methanesulfonate
Méthanesulfonate de 2-propyn-1-yle [French] [ACD/IUPAC Name]
Methanesulfonic acid [ACD/Index Name] [ACD/IUPAC Name] [Wiki]
MFCD09841205
prop-2-yn-1-yl methanesulfonate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NSC203079 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point: 246.7±23.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.5 mmHg at 25°C
    Enthalpy of Vaporization: 46.4±3.0 kJ/mol
    Flash Point: 103.0±22.6 °C
    Index of Refraction: 1.459
    Molar Refractivity: 28.9±0.4 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: -0.18
    ACD/LogD (pH 5.5): -0.38
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 14.90
    ACD/LogD (pH 7.4): -0.38
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 14.90
    Polar Surface Area: 52 Å2
    Polarizability: 11.5±0.5 10-24cm3
    Surface Tension: 44.6±3.0 dyne/cm
    Molar Volume: 105.7±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) =  -0.45

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  214.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  34.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.128  (Modified Grain method)
    Subcooled liquid VP: 0.157 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2.133e+005
       log Kow used: -0.45 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.6876e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.80E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.059E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.45  (KowWin est)
  Log Kaw used:  -4.444  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.994
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6837
   Biowin2 (Non-Linear Model)     :   0.7510
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9027  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6542  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3629
   Biowin6 (MITI Non-Linear Model):   0.2894
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7825
 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):  20.9 Pa (0.157 mm Hg)
  Log Koa (Koawin est  ): 3.994
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.43E-007 
       Octanol/air (Koa) model:  2.42E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.18E-006 
       Mackay model           :  1.15E-005 
       Octanol/air (Koa) model:  1.94E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.7898 E-12 cm3/molecule-sec
      Half-Life =     1.373 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    16.477 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.003000 E-17 cm3/molecule-sec
      Half-Life =   382.000 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 8.32E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  41.38
      Log Koc:  1.617 

 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: -0.45 (estimated)

 Volatilization from Water:
    Henry LC:  8.8E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      771.8  hours   (32.16 days)
    Half-Life from Model Lake :       8517  hours   (354.9 days)

 Removal In Wastewater Treatment:
    Total removal:               1.90  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  percent
    Total to Air:                0.05  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.89            32.8         1000       
   Water     46.2            360          1000       
   Soil      50.9            720          1000       
   Sediment  0.0847          3.24e+003    0          
     Persistence Time: 365 hr

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