ChemSpider 2D Image | 2,2,4,5-Tetrafluoro-1,3-dioxolane | C3H2F4O2

2,2,4,5-Tetrafluoro-1,3-dioxolane

  • Molecular FormulaC3H2F4O2
  • Average mass146.040 Da
  • Monoisotopic mass145.999084 Da
  • ChemSpider ID133617

More details:






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

Dioxyflurane
1,3-Dioxolane, 2,2,4,5-tetrafluoro- [ACD/Index Name]
2,2,4,5-Tetrafluor-1,3-dioxolan [German] [ACD/IUPAC Name]
2,2,4,5-Tetrafluoro-1,3-dioxolane [ACD/IUPAC Name]
2,2,4,5-Tétrafluoro-1,3-dioxolane [French] [ACD/IUPAC Name]
60010-41-5 [RN]

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

Density: 1.5±0.1 g/cm3
Boiling Point: -0.9±35.0 °C at 760 mmHg
Vapour Pressure: 1866.3±0.0 mmHg at 25°C
Enthalpy of Vaporization: 23.8±3.0 kJ/mol
Flash Point: -42.5±21.8 °C
Index of Refraction: 1.301
Molar Refractivity: 17.8±0.4 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 0.74
ACD/LogD (pH 5.5): 0.58
ACD/BCF (pH 5.5): 1.63
ACD/KOC (pH 5.5): 49.34
ACD/LogD (pH 7.4): 0.58
ACD/BCF (pH 7.4): 1.63
ACD/KOC (pH 7.4): 49.34
Polar Surface Area: 18 Å2
Polarizability: 7.1±0.5 10-24cm3
Surface Tension: 15.9±5.0 dyne/cm
Molar Volume: 95.1±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) =  0.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  50.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -75.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  299  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  4.358e+004
       log Kow used: 0.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  29966 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.49E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.318E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.30  (KowWin est)
  Log Kaw used:  -1.846  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  2.146
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2006
   Biowin2 (Non-Linear Model)     :   0.0005
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6470  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4641  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4426
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0663
 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):  3.96E+004 Pa (297 mm Hg)
  Log Koa (Koawin est  ): 2.146
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.58E-011 
       Octanol/air (Koa) model:  3.44E-011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.74E-009 
       Mackay model           :  6.06E-009 
       Octanol/air (Koa) model:  2.75E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.0163 E-12 cm3/molecule-sec
      Half-Life =   654.611 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 4.4E-009 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.69
      Log Koc:  0.228 

 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: 0.30 (estimated)

 Volatilization from Water:
    Henry LC:  0.000349 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       3.26  hours
    Half-Life from Model Lake :      136.9  hours   (5.704 days)

 Removal In Wastewater Treatment:
    Total removal:              15.40  percent
    Total biodegradation:        0.08  percent
    Total sludge adsorption:     1.55  percent
    Total to Air:               13.76  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       29.6            1.57e+004    1000       
   Water     47.5            900          1000       
   Soil      22.8            1.8e+003     1000       
   Sediment  0.0929          8.1e+003     0          
     Persistence Time: 256 hr




                    

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