ChemSpider 2D Image | methyl chlorosulfate | CH3ClO3S

methyl chlorosulfate

  • Molecular FormulaCH3ClO3S
  • Average mass130.551 Da
  • Monoisotopic mass129.949142 Da
  • ChemSpider ID63132

More details:






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

212-380-7 [EINECS]
812-01-1 [RN]
Chlorosulfuric acid (HSO3), methyl ester [ACD/Index Name]
methyl chlorosulfate
methyl chlorosulphate
Methyl sulfurochloridate [ACD/IUPAC Name]
Methylsulfurochloridat [German] [ACD/IUPAC Name]
Sulfurochloridate de méthyle [French] [ACD/IUPAC Name]
[812-01-1]
5-Nitro-1H-indazol-3-amine [ACD/IUPAC Name]
More...

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

Density: 1.6±0.1 g/cm3
Boiling Point: 132.3±9.0 °C at 760 mmHg
Vapour Pressure: 10.9±0.2 mmHg at 25°C
Enthalpy of Vaporization: 35.5±3.0 kJ/mol
Flash Point: 33.8±18.7 °C
Index of Refraction: 1.439
Molar Refractivity: 22.1±0.4 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.69
ACD/LogD (pH 5.5): 0.81
ACD/BCF (pH 5.5): 2.41
ACD/KOC (pH 5.5): 65.39
ACD/LogD (pH 7.4): 0.81
ACD/BCF (pH 7.4): 2.41
ACD/KOC (pH 7.4): 65.39
Polar Surface Area: 52 Å2
Polarizability: 8.7±0.5 10-24cm3
Surface Tension: 41.9±3.0 dyne/cm
Molar Volume: 83.8±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) =  1.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  177.78  (Adapted Stein & Brown method)
    Melting Pt (deg C):  10.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.35  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -70 deg C
    BP  (exp database):  134 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  3105
       log Kow used: 1.72 (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 :   2.83E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.619E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.72  (KowWin est)
  Log Kaw used:  -2.937  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.657
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6854
   Biowin2 (Non-Linear Model)     :   0.7604
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9107  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6594  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3242
   Biowin6 (MITI Non-Linear Model):   0.2273
 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):  1.03E+003 Pa (7.71 mm Hg)
  Log Koa (Koawin est  ): 4.657
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.92E-009 
       Octanol/air (Koa) model:  1.11E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.05E-007 
       Mackay model           :  2.33E-007 
       Octanol/air (Koa) model:  8.91E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.0952 E-12 cm3/molecule-sec
      Half-Life =   112.353 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.69E-007 (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 = 0.625 (BCF = 4.215)
       log Kow used: 1.72 (estimated)

 Volatilization from Water:
    Henry LC:  2.83E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       24.8  hours   (1.034 days)
    Half-Life from Model Lake :      366.4  hours   (15.27 days)

 Removal In Wastewater Treatment:
    Total removal:               3.56  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.94  percent
    Total to Air:                1.53  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       9.56            2.7e+003     1000       
   Water     33              360          1000       
   Soil      57.3            720          1000       
   Sediment  0.0902          3.24e+003    0          
     Persistence Time: 400 hr




                    

Click to predict properties on the Chemicalize site






Advertisement