ChemSpider 2D Image | 1,1,2,2-Tetrafluoro-3-(1,1,2,2-tetrafluoroethoxy)propane | C5H4F8O

1,1,2,2-Tetrafluoro-3-(1,1,2,2-tetrafluoroethoxy)propane

  • Molecular FormulaC5H4F8O
  • Average mass232.072 Da
  • Monoisotopic mass232.013443 Da
  • ChemSpider ID2056975

More details:






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

1,1,2,2-Tetrafluor-3-(1,1,2,2-tetrafluorethoxy)propan [German] [ACD/IUPAC Name]
1,1,2,2-Tetrafluoro-3-(1,1,2,2-tetrafluoroethoxy)propane [ACD/IUPAC Name]
1,1,2,2-Tétrafluoro-3-(1,1,2,2-tétrafluoroéthoxy)propane [French] [ACD/IUPAC Name]
1,1,2,2-Tetrafluoroethyl 2,2,3,3-tetrafluoropropyl ether
Propane, 1,1,2,2-tetrafluoro-3-(1,1,2,2-tetrafluoroethoxy)- [ACD/Index Name]
[16627-68-2]
1,1,2,2,5,5,6,6-Octafluoro-3-oxahexane
1,1,2,2,5,5,6,6-Octafluoro-3-oxahexane, 1,1,2,2-Tetrafluoro-3-(1,1,2,2-tetrafluoroethoxy)propane
1,1,2,2,5,5,6,6-Octafluoro-3-oxahexane; 1,1,2,2-Tetrafluoro-3-(1,1,2,2-tetrafluoroethoxy)propane
1,1,2,2-Tetrafluoroethyl 2,2,3,3-tetrafluoropropylether
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD00155961 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 100.2±40.0 °C at 760 mmHg
Vapour Pressure: 42.8±0.2 mmHg at 25°C
Enthalpy of Vaporization: 32.5±3.0 kJ/mol
Flash Point: 19.8±23.2 °C
Index of Refraction: 1.277
Molar Refractivity: 28.1±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.38
ACD/LogD (pH 5.5): 2.38
ACD/BCF (pH 5.5): 38.18
ACD/KOC (pH 5.5): 471.91
ACD/LogD (pH 7.4): 2.38
ACD/BCF (pH 7.4): 38.18
ACD/KOC (pH 7.4): 471.91
Polar Surface Area: 9 Å2
Polarizability: 11.1±0.5 10-24cm3
Surface Tension: 13.8±3.0 dyne/cm
Molar Volume: 161.9±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) =  2.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  28.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -111.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  667  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  159.9
       log Kow used: 2.66 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  84.742 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.95E-001  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.274E+000 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.66  (KowWin est)
  Log Kaw used:  1.306  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  1.354
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0782
   Biowin2 (Non-Linear Model)     :   0.0008
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2534  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1963  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2455
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3953
 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):  8.89E+004 Pa (667 mm Hg)
  Log Koa (Koawin est  ): 1.354
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.37E-011 
       Octanol/air (Koa) model:  5.55E-012 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.22E-009 
       Mackay model           :  2.7E-009 
       Octanol/air (Koa) model:  4.44E-010 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.0040 E-12 cm3/molecule-sec
      Half-Life =  2687.767 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.96E-009 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  397.6
      Log Koc:  2.599 

 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 = 1.345 (BCF = 22.14)
       log Kow used: 2.66 (estimated)

 Volatilization from Water:
    Henry LC:  0.495 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.556  hours
    Half-Life from Model Lake :      144.7  hours   (6.03 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              99.48  percent
    Total biodegradation:        0.02  percent
    Total sludge adsorption:     1.32  percent
    Total to Air:               98.15  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       51.7            6.45e+004    1000       
   Water     46.9            900          1000       
   Soil      0.881           1.8e+003     1000       
   Sediment  0.521           8.1e+003     0          
     Persistence Time: 166 hr




                    

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