ChemSpider 2D Image | (2E,4E)-1,1,1,2,3,4,5,6,6,6-Decafluoro-2,4-hexadiene | C6F10

(2E,4E)-1,1,1,2,3,4,5,6,6,6-Decafluoro-2,4-hexadiene

  • Molecular FormulaC6F10
  • Average mass262.048 Da
  • Monoisotopic mass261.984039 Da
  • ChemSpider ID2300433

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E,4E)-1,1,1,2,3,4,5,6,6,6-Decafluor-2,4-hexadien [German] [ACD/IUPAC Name]
(2E,4E)-1,1,1,2,3,4,5,6,6,6-Decafluoro-2,4-hexadiene [ACD/IUPAC Name]
(2E,4E)-1,1,1,2,3,4,5,6,6,6-Décafluoro-2,4-hexadiène [French] [ACD/IUPAC Name]
2,4-Hexadiene, 1,1,1,2,3,4,5,6,6,6-decafluoro-, (2E,4E)- [ACD/Index Name]
(E,E)-(CF3CF=CF)2
(E,E)-Perfluoro-2,4-hexadiene
83168-67-6 [RN]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 102.5±35.0 °C at 760 mmHg
Vapour Pressure: 38.8±0.2 mmHg at 25°C
Enthalpy of Vaporization: 32.8±3.0 kJ/mol
Flash Point: 17.1±17.7 °C
Index of Refraction: 1.294
Molar Refractivity: 30.9±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.98
ACD/LogD (pH 5.5): 3.50
ACD/BCF (pH 5.5): 269.15
ACD/KOC (pH 5.5): 1909.84
ACD/LogD (pH 7.4): 3.50
ACD/BCF (pH 7.4): 269.15
ACD/KOC (pH 7.4): 1909.84
Polar Surface Area: 0 Å2
Polarizability: 12.3±0.5 10-24cm3
Surface Tension: 12.2±3.0 dyne/cm
Molar Volume: 168.6±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) =  3.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  41.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -130.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  418  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  9.327
       log Kow used: 3.91 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.5957 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.59E+002  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.545E+001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.91  (KowWin est)
  Log Kaw used:  3.813  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  0.097
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.4180
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5942  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9209  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1063
   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):  5.55E+004 Pa (416 mm Hg)
  Log Koa (Koawin est  ): 0.097
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.41E-011 
       Octanol/air (Koa) model:  3.07E-013 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.95E-009 
       Mackay model           :  4.33E-009 
       Octanol/air (Koa) model:  2.46E-011 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.3932 E-12 cm3/molecule-sec
      Half-Life =    27.205 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.020736 E-17 cm3/molecule-sec
      Half-Life =    55.266 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 3.14E-009 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.929E+004
      Log Koc:  4.285 

 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 = 2.309 (BCF = 203.6)
       log Kow used: 3.91 (estimated)

 Volatilization from Water:
    Henry LC:  159 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.652  hours
    Half-Life from Model Lake :      153.8  hours   (6.407 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:             100.00  percent
    Total biodegradation:        0.06  percent
    Total sludge adsorption:    14.75  percent
    Total to Air:               85.19  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       38.6            437          1000       
   Water     45.6            4.32e+003    1000       
   Soil      0.357           8.64e+003    1000       
   Sediment  15.4            3.89e+004    0          
     Persistence Time: 200 hr

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