ChemSpider 2D Image | 1,1,1,2,3,3-hexafluoro-2-(heptafluoropropoxy)-3-((trifluorovinyl)oxy)propane | C8F16O2

1,1,1,2,3,3-hexafluoro-2-(heptafluoropropoxy)-3-((trifluorovinyl)oxy)propane

  • Molecular FormulaC8F16O2
  • Average mass432.059 Da
  • Monoisotopic mass431.964294 Da
  • ChemSpider ID92730

More details:






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

1,1,1,2,2,3,3-Heptafluor-3-({1,1,1,2,3,3-hexafluor-3-[(trifluorvinyl)oxy]-2-propanyl}oxy)propan [German] [ACD/IUPAC Name]
1,1,1,2,2,3,3-Heptafluoro-3-({1,1,1,2,3,3-hexafluoro-3-[(trifluorovinyl)oxy]-2-propanyl}oxy)propane [ACD/IUPAC Name]
1,1,1,2,2,3,3-Heptafluoro-3-({1,1,1,2,3,3-hexafluoro-3-[(trifluorovinyl)oxy]-2-propanyl}oxy)propane [French] [ACD/IUPAC Name]
1,1,1,2,2,3,3-Heptafluoro-3-({1,1,1,2,3,3-hexafluoro-3-[(trifluorovinyl)oxy]propan-2-yl}oxy)propane
1,1,1,2,3,3-hexafluoro-2-(heptafluoropropoxy)-3-((trifluorovinyl)oxy)propane
1,1,2-Trifluoro-2-[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]ethylene
216-703-2 [EINECS]
Propane, 1-[1-[difluoro[(1,2,2-trifluoroethenyl)oxy]methyl]-1,2,2,2-tetrafluoroethoxy]-1,1,2,2,3,3,3-heptafluoro- [ACD/Index Name]
Propane, 1-[1-[difluoro[(trifluoroethenyl)oxy]methyl]-1,2,2,2-tetrafluoroethoxy]-1,1,2,2,3,3,3-heptafluoro-
[1644-11-7]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD00191479 [DBID]

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

Density: 1.7±0.1 g/cm3
Boiling Point: 151.8±40.0 °C at 760 mmHg
Vapour Pressure: 4.6±0.3 mmHg at 25°C
Enthalpy of Vaporization: 37.3±3.0 kJ/mol
Flash Point: 51.6±23.2 °C
Index of Refraction: 1.281
Molar Refractivity: 44.8±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 11.19
ACD/LogD (pH 5.5): 7.31
ACD/BCF (pH 5.5): 212753.66
ACD/KOC (pH 5.5): 226605.22
ACD/LogD (pH 7.4): 7.31
ACD/BCF (pH 7.4): 212753.66
ACD/KOC (pH 7.4): 226605.22
Polar Surface Area: 18 Å2
Polarizability: 17.7±0.5 10-24cm3
Surface Tension: 14.1±3.0 dyne/cm
Molar Volume: 254.0±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) =  5.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  119.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -50.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  19.1  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.03589
       log Kow used: 5.54 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.149 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.12E+001  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.025E+002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.54  (KowWin est)
  Log Kaw used:  2.661  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  2.879
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -1.9294
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   0.3526  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.0423  (months      )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0218
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0153
 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):  2.39E+003 Pa (17.9 mm Hg)
  Log Koa (Koawin est  ): 2.879
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.26E-009 
       Octanol/air (Koa) model:  1.86E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.54E-008 
       Mackay model           :  1.01E-007 
       Octanol/air (Koa) model:  1.49E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.3243 E-12 cm3/molecule-sec
      Half-Life =     8.077 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    96.919 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.056000 E-17 cm3/molecule-sec
      Half-Life =    20.464 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 7.3E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9161
      Log Koc:  3.962 

 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 = 3.566 (BCF = 3680)
       log Kow used: 5.54 (estimated)

 Volatilization from Water:
    Henry LC:  11.2 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      2.121  hours
    Half-Life from Model Lake :      197.4  hours   (8.226 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              99.98  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    55.90  percent
    Total to Air:               43.91  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       3.78            139          1000       
   Water     5.96            4.32e+003    1000       
   Soil      1.71            8.64e+003    1000       
   Sediment  88.6            3.89e+004    0          
     Persistence Time: 1.49e+003 hr




                    

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