ChemSpider 2D Image | Mesyl anhydride | C2H6O5S2

Mesyl anhydride

  • Molecular FormulaC2H6O5S2
  • Average mass174.196 Da
  • Monoisotopic mass173.965668 Da
  • ChemSpider ID73591

More details:






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

230-442-1 [EINECS]
7143-01-3 [RN]
Mesyl anhydride
Methanesulfonic acid anhydride; Mesyl anhydride; Methanesulfonyl anhydride
Methanesulfonic acid, anhydride
Methanesulfonic anhydride
methanesulfonyl methanesulfonate
methanesulphonic anhydride
methylsulfonyl methanesulfonate
MFCD00007556 [MDL number]
More...

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

269190_ALDRICH [DBID]
64295_FLUKA [DBID]
NCIOpen2_000079 [DBID]
NSC 65906 [DBID]
NSC65906 [DBID]
ZINC04521659 [DBID]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 289.3±9.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 50.7±3.0 kJ/mol
Flash Point: 128.7±18.7 °C
Index of Refraction: 1.470
Molar Refractivity: 30.7±0.4 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: -0.93
ACD/LogD (pH 5.5): -1.06
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 6.34
ACD/LogD (pH 7.4): -1.06
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 6.34
Polar Surface Area: 94 Å2
Polarizability: 12.2±0.5 10-24cm3
Surface Tension: 53.7±3.0 dyne/cm
Molar Volume: 110.0±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) =  -0.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  295.78  (Adapted Stein & Brown method)
    Melting Pt (deg C):  84.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000655  (Modified Grain method)
    Subcooled liquid VP: 0.00244 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):  7.531e+004
       log Kow used: -0.13 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  70419 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.88E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.993E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.13  (KowWin est)
  Log Kaw used:  -6.114  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.984
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6646
   Biowin2 (Non-Linear Model)     :   0.6307
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8142  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5964  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1948
   Biowin6 (MITI Non-Linear Model):   0.0784
 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):  0.325 Pa (0.00244 mm Hg)
  Log Koa (Koawin est  ): 5.984
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.22E-006 
       Octanol/air (Koa) model:  2.37E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000333 
       Mackay model           :  0.000737 
       Octanol/air (Koa) model:  1.89E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.2720 E-12 cm3/molecule-sec
      Half-Life =    39.323 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000535 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.233
      Log Koc:  0.795 

 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: -0.13 (estimated)

 Volatilization from Water:
    Henry LC:  1.88E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  4.11E+004  hours   (1713 days)
    Half-Life from Model Lake : 4.485E+005  hours   (1.869E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.427           944          1000       
   Water     39              360          1000       
   Soil      60.5            720          1000       
   Sediment  0.0717          3.24e+003    0          
     Persistence Time: 566 hr




                    

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