ChemSpider 2D Image | Trifluoromethyl hypofluorite | CF4O

Trifluoromethyl hypofluorite

  • Molecular FormulaCF4O
  • Average mass104.004 Da
  • Monoisotopic mass103.988525 Da
  • ChemSpider ID71322

More details:






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

Hypofluorite de trifluorométhyle [French] [ACD/IUPAC Name]
Hypofluorous acid, trifluoromethyl ester [ACD/Index Name]
Trifluormethylhypofluorit [German] [ACD/IUPAC Name]
Trifluoromethyl hypofluorite [ACD/IUPAC Name] [Wiki]
trifluoromethylhypofluorite
206-772-7 [EINECS]
373-91-1 [RN]
39541-85-0 [RN]

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

Density: 1.4±0.1 g/cm3
Boiling Point: -51.3±30.0 °C at 760 mmHg
Vapour Pressure: 9460.7±0.1 mmHg at 25°C
Enthalpy of Vaporization: 19.8±3.0 kJ/mol
Flash Point: -73.5±20.4 °C
Index of Refraction: 1.193
Molar Refractivity: 9.0±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.55
ACD/LogD (pH 5.5): 1.29
ACD/BCF (pH 5.5): 5.62
ACD/KOC (pH 5.5): 119.74
ACD/LogD (pH 7.4): 1.29
ACD/BCF (pH 7.4): 5.62
ACD/KOC (pH 7.4): 119.74
Polar Surface Area: 9 Å2
Polarizability: 3.6±0.5 10-24cm3
Surface Tension: 8.4±3.0 dyne/cm
Molar Volume: 73.2±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) =  0.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  -52.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -144.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.73E+003  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  4.406e+004
       log Kow used: 0.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  71982 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   Incomplete
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.360E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Can Not Estimate (can not calculate HenryLC)

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1776
   Biowin2 (Non-Linear Model)     :   0.0157
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4564  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4233  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4722
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8361
 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):  7.37E+005 Pa (5.53E+003 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.07E-012 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.47E-010 
       Mackay model           :  3.25E-010 
       Octanol/air (Koa) model:  not available

 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): 2.36E-010 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  96.63
      Log Koc:  1.985 

 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: 0.48 (estimated)

 Volatilization from Water:
    Henry LC:  0.00236 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River:      1.294  hours
    Half-Life from Model Lake :      99.62  hours   (4.151 days)

 Removal In Wastewater Treatment:
    Total removal:              90.34  percent
    Total biodegradation:        0.02  percent
    Total sludge adsorption:     0.40  percent
    Total to Air:               89.91  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       51.5            1e+005       1000       
   Water     47.3            900          1000       
   Soil      1.07            1.8e+003     1000       
   Sediment  0.0935          8.1e+003     0          
     Persistence Time: 167 hr


 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  0.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  -52.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -144.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.73E+003  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  4.406e+004
       log Kow used: 0.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  71982 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   Incomplete
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.360E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Can Not Estimate (can not calculate HenryLC)

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1776
   Biowin2 (Non-Linear Model)     :   0.0157
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4564  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4233  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4722
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8361
 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):  7.37E+005 Pa (5.53E+003 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.07E-012 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.47E-010 
       Mackay model           :  3.25E-010 
       Octanol/air (Koa) model:  not available

 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): 2.36E-010 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  96.63
      Log Koc:  1.985 

 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: 0.48 (estimated)

 Volatilization from Water:
    Henry LC:  0.00236 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River:      1.294  hours
    Half-Life from Model Lake :      99.62  hours   (4.151 days)

 Removal In Wastewater Treatment:
    Total removal:              90.34  percent
    Total biodegradation:        0.02  percent
    Total sludge adsorption:     0.40  percent
    Total to Air:               89.91  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       51.5            1e+005       1000       
   Water     47.3            900          1000       
   Soil      1.07            1.8e+003     1000       
   Sediment  0.0935          8.1e+003     0          
     Persistence Time: 167 hr




                    

Click to predict properties on the Chemicalize site


Feedback Form