ChemSpider 2D Image | 1,2,3,4,5-Pentafluorobicyclo[2.2.0]hexa-2,5-diene | C6HF5

1,2,3,4,5-Pentafluorobicyclo[2.2.0]hexa-2,5-diene

  • Molecular FormulaC6HF5
  • Average mass168.064 Da
  • Monoisotopic mass167.999847 Da
  • ChemSpider ID548701

More details:

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

1,2,3,4,5-Pentafluorbicyclo[2.2.0]hexa-2,5-dien [German] [ACD/IUPAC Name]
1,2,3,4,5-Pentafluorobicyclo[2.2.0]hexa-2,5-diene [ACD/IUPAC Name]
1,2,3,4,5-Pentafluorobicyclo[2.2.0]hexa-2,5-diène [French] [ACD/IUPAC Name]
Bicyclo[2.2.0]hexa-2,5-diene, 1,2,3,4,5-pentafluoro- [ACD/Index Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.6±0.1 g/cm3
Boiling Point: 94.0±40.0 °C at 760 mmHg
Vapour Pressure: 55.1±0.2 mmHg at 25°C
Enthalpy of Vaporization: 32.0±3.0 kJ/mol
Flash Point: 19.7±14.2 °C
Index of Refraction: 1.406
Molar Refractivity: 25.5±0.4 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 3.84
ACD/LogD (pH 5.5): 3.03
ACD/BCF (pH 5.5): 117.24
ACD/KOC (pH 5.5): 1053.52
ACD/LogD (pH 7.4): 3.03
ACD/BCF (pH 7.4): 117.24
ACD/KOC (pH 7.4): 1053.52
Polar Surface Area: 0 Å2
Polarizability: 10.1±0.5 10-24cm3
Surface Tension: 17.9±5.0 dyne/cm
Molar Volume: 103.8±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) =  1.77

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  65.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -32.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  167  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1927
       log Kow used: 1.77 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  238.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.27E+000  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.917E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.77  (KowWin est)
  Log Kaw used:  1.715  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  0.055
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2997
   Biowin2 (Non-Linear Model)     :   0.0560
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4035  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2984  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4405
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0941
 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):  2.19E+004 Pa (164 mm Hg)
  Log Koa (Koawin est  ): 0.055
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.37E-010 
       Octanol/air (Koa) model:  2.79E-013 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.96E-009 
       Mackay model           :  1.1E-008 
       Octanol/air (Koa) model:  2.23E-011 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  17.5560 E-12 cm3/molecule-sec
      Half-Life =     0.609 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.311 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.098000 E-17 cm3/molecule-sec
      Half-Life =    11.694 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 7.97E-009 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1786
      Log Koc:  3.252 

 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 = 0.664 (BCF = 4.615)
       log Kow used: 1.77 (estimated)

 Volatilization from Water:
    Henry LC:  1.27 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.324  hours
    Half-Life from Model Lake :      123.1  hours   (5.131 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              99.80  percent
    Total biodegradation:        0.02  percent
    Total sludge adsorption:     0.39  percent
    Total to Air:               99.39  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       15.4            13.9         1000       
   Water     83.6            900          1000       
   Soil      0.777           1.8e+003     1000       
   Sediment  0.255           8.1e+003     0          
     Persistence Time: 93.4 hr

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