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Search term: 680-15-9 (Found by approved synonym)
ChemSpider 2D Image | Methyldifluor(fluorsulfonyl)acetat | C3H3F3O4S

Methyldifluor(fluorsulfonyl)acetat

  • Molecular FormulaC3H3F3O4S
  • Average mass192.114 Da
  • Monoisotopic mass191.970413 Da
  • ChemSpider ID476671

More details:

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

680-15-9 [RN]
Acetic acid, 2,2-difluoro-2-(fluorosulfonyl)-, methyl ester [ACD/Index Name]
Difluoro(fluorosulfonyl)acétate de méthyle [French] [ACD/IUPAC Name]
Difluoro(fluorosulfonyl)acetic acid methyl ester
Methyl 2,2-difluoro-2-(fluorosulfonyl)acetate
methyl 2,2-difluoro-2-fluorosulfonylacetate
Methyl difluoro(fluorosulfonyl)acetate [ACD/IUPAC Name]
Methyldifluor(fluorsulfonyl)acetat
Methyl-difluor(fluorsulfonyl)acetat [German] [ACD/IUPAC Name]
[680-15-9] [RN]
More...

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

MFCD00144316 [DBID]
36936_FLUKA [DBID]
390755_ALDRICH [DBID]
CCRIS 4693 [DBID]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 150.0±40.0 °C at 760 mmHg
Vapour Pressure: 3.9±0.3 mmHg at 25°C
Enthalpy of Vaporization: 38.7±3.0 kJ/mol
Flash Point: 44.5±27.3 °C
Index of Refraction: 1.371
Molar Refractivity: 27.0±0.4 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.85
ACD/LogD (pH 5.5): 1.19
ACD/BCF (pH 5.5): 4.70
ACD/KOC (pH 5.5): 105.36
ACD/LogD (pH 7.4): 1.19
ACD/BCF (pH 7.4): 4.70
ACD/KOC (pH 7.4): 105.36
Polar Surface Area: 69 Å2
Polarizability: 10.7±0.5 10-24cm3
Surface Tension: 32.0±3.0 dyne/cm
Molar Volume: 119.0±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) =  4.70

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  198.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  24.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.39  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.4098
       log Kow used: 4.70 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.2797e+005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters
       Acid Chloride/Halide

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.35E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.406E-001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.70  (KowWin est)
  Log Kaw used:  -4.522  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.222
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6463
   Biowin2 (Non-Linear Model)     :   0.9332
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7027  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6461  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6045
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5941
 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):  47.5 Pa (0.356 mm Hg)
  Log Koa (Koawin est  ): 9.222
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.32E-008 
       Octanol/air (Koa) model:  0.000409 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.28E-006 
       Mackay model           :  5.06E-006 
       Octanol/air (Koa) model:  0.0317 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.1088 E-12 cm3/molecule-sec
      Half-Life =    98.309 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.67E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.740E+003  L/mol-sec
  Kb Half-Life at pH 8:       6.638  minutes
  Kb Half-Life at pH 7:       1.106  hours  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.922 (BCF = 836.1)
       log Kow used: 4.70 (estimated)

 Volatilization from Water:
    Henry LC:  7.35E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1105  hours   (46.06 days)
    Half-Life from Model Lake : 1.218E+004  hours   (507.3 days)

 Removal In Wastewater Treatment:
    Total removal:              65.99  percent
    Total biodegradation:        0.60  percent
    Total sludge adsorption:    65.38  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.56            2.36e+003    1000       
   Water     12.5            900          1000       
   Soil      71.3            1.8e+003     1000       
   Sediment  14.7            8.1e+003     0          
     Persistence Time: 1.49e+003 hr

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