ChemSpider 2D Image | 2-Bromo-1,1,2,2-tetrafluoroethyl trifluorovinyl ether | C4BrF7O

2-Bromo-1,1,2,2-tetrafluoroethyl trifluorovinyl ether

  • Molecular FormulaC4BrF7O
  • Average mass276.935 Da
  • Monoisotopic mass275.902069 Da
  • ChemSpider ID2062429

More details:

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

1-(2-Brom-1,1,2,2-tetrafluorethoxy)-1,2,2-trifluorethen [German] [ACD/IUPAC Name]
1-(2-Bromo-1,1,2,2-tetrafluoroethoxy)-1,2,2-trifluoroethene [ACD/IUPAC Name]
1-(2-Bromo-1,1,2,2-tétrafluoroéthoxy)-1,2,2-trifluoroéthène [French] [ACD/IUPAC Name]
288-516-4 [EINECS]
2-Bromo-1,1,2,2-tetrafluoroethyl trifluorovinyl ether
Ethene, 1-(2-bromo-1,1,2,2-tetrafluoroethoxy)-1,2,2-trifluoro- [ACD/Index Name]
2-Bromotetrafluoroethyl trifluorovinyl ether

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

MFCD02183517 [DBID]
ZINC04242131 [DBID]

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

Density: 1.9±0.1 g/cm3
Boiling Point: 84.1±40.0 °C at 760 mmHg
Vapour Pressure: 81.8±0.1 mmHg at 25°C
Enthalpy of Vaporization: 31.1±3.0 kJ/mol
Flash Point: 1.1±11.6 °C
Index of Refraction: 1.345
Molar Refractivity: 30.9±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 5.36
ACD/LogD (pH 5.5): 3.56
ACD/BCF (pH 5.5): 298.29
ACD/KOC (pH 5.5): 2055.65
ACD/LogD (pH 7.4): 3.56
ACD/BCF (pH 7.4): 298.29
ACD/KOC (pH 7.4): 2055.65
Polar Surface Area: 9 Å2
Polarizability: 12.2±0.5 10-24cm3
Surface Tension: 17.9±3.0 dyne/cm
Molar Volume: 145.6±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) =  2.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  57.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -80.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  231  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  69.81
       log Kow used: 2.78 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  582.32 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 :   9.63E-002  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.206E+000 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.78  (KowWin est)
  Log Kaw used:  0.595  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  2.185
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1457
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1832  (months      )
   Biowin4 (Primary Survey Model) :   3.1669  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2434
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2695
 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):  3.04E+004 Pa (228 mm Hg)
  Log Koa (Koawin est  ): 2.185
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.87E-011 
       Octanol/air (Koa) model:  3.76E-011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.56E-009 
       Mackay model           :  7.89E-009 
       Octanol/air (Koa) model:  3.01E-009 

 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): 5.73E-009 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  211.2
      Log Koc:  2.325 

 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 = 1.444 (BCF = 27.83)
       log Kow used: 2.78 (estimated)

 Volatilization from Water:
    Henry LC:  0.0963 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.708  hours
    Half-Life from Model Lake :      158.2  hours   (6.591 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              97.41  percent
    Total biodegradation:        0.02  percent
    Total sludge adsorption:     1.70  percent
    Total to Air:               95.69  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       39              139          1000       
   Water     56.1            1.44e+003    1000       
   Soil      3.98            2.88e+003    1000       
   Sediment  0.852           1.3e+004     0          
     Persistence Time: 149 hr


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