ChemSpider 2D Image | 1,1,1,4,4,4-Hexafluoro-2,3-bis(trifluoromethyl)-2-butene | C6F12

1,1,1,4,4,4-Hexafluoro-2,3-bis(trifluoromethyl)-2-butene

  • Molecular FormulaC6F12
  • Average mass300.045 Da
  • Monoisotopic mass299.980835 Da
  • ChemSpider ID119969

More details:

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

1,1,1,4,4,4-Hexafluor-2,3-bis(trifluormethyl)-2-buten [German] [ACD/IUPAC Name]
1,1,1,4,4,4-Hexafluoro-2,3-bis(trifluoromethyl)-2-butene [ACD/IUPAC Name]
1,1,1,4,4,4-Hexafluoro-2,3-bis(trifluorométhyl)-2-butène [French] [ACD/IUPAC Name]
1,1,1,4,4,4-hexafluoro-2,3-bis(trifluoromethyl)but-2-ene
2-Butene, 1,1,1,4,4,4-hexafluoro-2,3-bis(trifluoromethyl)- [ACD/Index Name]
2-Butene, 2,3-bis(trifluoromethyl)-1,1,1,4,4,4-hexafluoro-
360-57-6 [RN]
3735-78-2 [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: 88.8±8.0 °C at 760 mmHg
Vapour Pressure: 67.8±0.2 mmHg at 25°C
Enthalpy of Vaporization: 31.5±3.0 kJ/mol
Flash Point: 13.1±10.2 °C
Index of Refraction: 1.268
Molar Refractivity: 31.4±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 6.94
ACD/LogD (pH 5.5): 5.39
ACD/BCF (pH 5.5): 7291.40
ACD/KOC (pH 5.5): 20257.74
ACD/LogD (pH 7.4): 5.39
ACD/BCF (pH 7.4): 7291.40
ACD/KOC (pH 7.4): 20257.74
Polar Surface Area: 0 Å2
Polarizability: 12.5±0.5 10-24cm3
Surface Tension: 11.7±3.0 dyne/cm
Molar Volume: 186.4±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) =  4.85

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  45.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -109.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  361  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.8881
       log Kow used: 4.85 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.07846 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.43E+003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.605E+002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.85  (KowWin est)
  Log Kaw used:  4.767  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  0.083
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -1.4770
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   0.4843  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.3172  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0280
   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):  4.79E+004 Pa (359 mm Hg)
  Log Koa (Koawin est  ): 0.083
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.27E-011 
       Octanol/air (Koa) model:  2.97E-013 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.26E-009 
       Mackay model           :  5.01E-009 
       Octanol/air (Koa) model:  2.38E-011 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  36.6984 E-12 cm3/molecule-sec
      Half-Life =     0.291 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.497 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 3.64E-009 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.027E+004
      Log Koc:  4.605 

 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 = 3.033 (BCF = 1079)
       log Kow used: 4.85 (estimated)

 Volatilization from Water:
    Henry LC:  1.43E+003 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.768  hours
    Half-Life from Model Lake :      164.5  hours   (6.855 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:             100.00  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:    44.19  percent
    Total to Air:               55.67  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.88            6.7          1000       
   Water     21.9            4.32e+003    1000       
   Soil      0.172           8.64e+003    1000       
   Sediment  76              3.89e+004    0          
     Persistence Time: 413 hr

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