ChemSpider 2D Image | Difluoromethanesulfonyl chloride | CHClF2O2S

Difluoromethanesulfonyl chloride

  • Molecular FormulaCHClF2O2S
  • Average mass150.532 Da
  • Monoisotopic mass149.935379 Da
  • ChemSpider ID66563

More details:

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

1,1-Difluoromethanesulfonyl chloride
1512-30-7 [RN]
216-150-7 [EINECS]
Chlorure de difluorométhanesulfonyle [French] [ACD/IUPAC Name]
Difluormethansulfonylchlorid [German] [ACD/IUPAC Name]
Difluoromethanesulfonyl chloride [ACD/IUPAC Name]
difluoromethanesulphonyl chloride
Methanesulfonyl chloride, 1,1-difluoro- [ACD/Index Name]
MFCD09971548 [MDL number]
DFMSCl
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.7±0.1 g/cm3
Boiling Point: 84.7±25.0 °C at 760 mmHg
Vapour Pressure: 79.9±0.1 mmHg at 25°C
Enthalpy of Vaporization: 31.2±3.0 kJ/mol
Flash Point: 5.0±23.2 °C
Index of Refraction: 1.380
Molar Refractivity: 20.5±0.4 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.74
ACD/LogD (pH 5.5): 0.77
ACD/BCF (pH 5.5): 2.29
ACD/KOC (pH 5.5): 62.88
ACD/LogD (pH 7.4): 0.77
ACD/BCF (pH 7.4): 2.29
ACD/KOC (pH 7.4): 62.88
Polar Surface Area: 43 Å2
Polarizability: 8.1±0.5 10-24cm3
Surface Tension: 31.4±3.0 dyne/cm
Molar Volume: 88.7±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) =  2.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  146.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -17.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.69  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  491.7
       log Kow used: 2.56 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.7031e+005 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 :   1.74E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.889E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.56  (KowWin est)
  Log Kaw used:  -2.148  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.708
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6759
   Biowin2 (Non-Linear Model)     :   0.7050
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8665  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6306  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2484
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6702
 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):  572 Pa (4.29 mm Hg)
  Log Koa (Koawin est  ): 4.708
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.24E-009 
       Octanol/air (Koa) model:  1.25E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.89E-007 
       Mackay model           :  4.2E-007 
       Octanol/air (Koa) model:  1E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.1337 E-12 cm3/molecule-sec
      Half-Life =    79.996 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.05E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  19.44
      Log Koc:  1.289 

 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 = 1.271 (BCF = 18.67)
       log Kow used: 2.56 (estimated)

 Volatilization from Water:
    Henry LC:  0.000174 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       5.38  hours
    Half-Life from Model Lake :      161.6  hours   (6.732 days)

 Removal In Wastewater Treatment:
    Total removal:              10.84  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.01  percent
    Total to Air:                7.73  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       11              1.92e+003    1000       
   Water     22.3            360          1000       
   Soil      66.5            720          1000       
   Sediment  0.171           3.24e+003    0          
     Persistence Time: 411 hr

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