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Search term: 697-18-7 (Found by approved synonym)
ChemSpider 2D Image | 3,3,4,4-tetrafluoro-1,2-oxathietane 2,2-dioxide | C2F4O3S

3,3,4,4-tetrafluoro-1,2-oxathietane 2,2-dioxide

  • Molecular FormulaC2F4O3S
  • Average mass180.078 Da
  • Monoisotopic mass179.950424 Da
  • ChemSpider ID62879

More details:

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

1,2-Oxathietane, 3,3,4,4-tetrafluoro-, 2,2-dioxide [ACD/Index Name]
2,2-Dioxyde de 3,3,4,4-tétrafluoro-1,2-oxathiétane [French] [ACD/IUPAC Name]
211-805-3 [EINECS]
2-hydroxytetrafluoroethanesulfonic acid ?-sultone
2-HYDROXYTETRAFLUOROETHANESULFONIC ACID β-SULTONE
3,3,4,4-Tetrafluor-1,2-oxathietan-2,2-dioxid [German] [ACD/IUPAC Name]
3,3,4,4-tetrafluoro-1,2-oxathietane 2,2-dioxide [ACD/IUPAC Name]
697-18-7 [RN]
[697-18-7] [RN]
1,2-Oxathietane,3,3,4,4-tetrafluoro-, 2,2-dioxide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

16IFL9Y3ZY [DBID]
UNII:16IFL9Y3ZY [DBID]
UNII-16IFL9Y3ZY [DBID]

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

Density: 2.0±0.1 g/cm3
Boiling Point: 189.4±40.0 °C at 760 mmHg
Vapour Pressure: 0.8±0.3 mmHg at 25°C
Enthalpy of Vaporization: 40.8±3.0 kJ/mol
Flash Point: 68.4±27.3 °C
Index of Refraction: 1.362
Molar Refractivity: 20.3±0.4 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: -0.28
ACD/LogD (pH 5.5): 0.60
ACD/BCF (pH 5.5): 1.69
ACD/KOC (pH 5.5): 50.74
ACD/LogD (pH 7.4): 0.60
ACD/BCF (pH 7.4): 1.69
ACD/KOC (pH 7.4): 50.74
Polar Surface Area: 52 Å2
Polarizability: 8.1±0.5 10-24cm3
Surface Tension: 27.5±5.0 dyne/cm
Molar Volume: 91.5±5.0 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) =  1.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  155.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  28.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.67  (Modified Grain method)
    Subcooled liquid VP: 2.86 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):  4197
       log Kow used: 1.31 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11066 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.78E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.507E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.31  (KowWin est)
  Log Kaw used:  -2.944  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.254
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2940
   Biowin2 (Non-Linear Model)     :   0.0477
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3770  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2811  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3812
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1676
 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):  381 Pa (2.86 mm Hg)
  Log Koa (Koawin est  ): 4.254
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.87E-009 
       Octanol/air (Koa) model:  4.41E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.84E-007 
       Mackay model           :  6.29E-007 
       Octanol/air (Koa) model:  3.52E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.0000 E-12 cm3/molecule-sec
      Half-Life =   -------
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 4.57E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  91.31
      Log Koc:  1.961 

 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 = 0.308 (BCF = 2.031)
       log Kow used: 1.31 (estimated)

 Volatilization from Water:
    Henry LC:  2.78E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      29.63  hours   (1.235 days)
    Half-Life from Model Lake :      435.8  hours   (18.16 days)

 Removal In Wastewater Treatment:
    Total removal:               3.41  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.81  percent
    Total to Air:                1.50  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       8.07            1e+005       1000       
   Water     42.8            900          1000       
   Soil      49.1            1.8e+003     1000       
   Sediment  0.0988          8.1e+003     0          
     Persistence Time: 570 hr

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