ChemSpider 2D Image | Perfluoro-1,2-dimethylcyclobutane | C6F12

Perfluoro-1,2-dimethylcyclobutane

  • Molecular FormulaC6F12
  • Average mass300.045 Da
  • Monoisotopic mass299.980835 Da
  • ChemSpider ID83902

More details:

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

1,1,2,2,3,4-Hexafluor-3,4-bis(trifluormethyl)cyclobutan [German] [ACD/IUPAC Name]
1,1,2,2,3,4-Hexafluoro-3,4-bis(trifluoromethyl)cyclobutane [ACD/IUPAC Name]
1,1,2,2,3,4-Hexafluoro-3,4-bis(trifluorométhyl)cyclobutane [French] [ACD/IUPAC Name]
1,2-bis(trifluoromethyl)hexafluorocyclobutane
28677-00-1 [RN]
2994-71-0 [RN]
Cyclobutane, 1,1,2,2,3,4-hexafluoro-3,4-bis(trifluoromethyl)- [ACD/Index Name]
Perfluoro-1,2-dimethylcyclobutane
1,1,2,2,3,4-Hexafluoro-3,4-bis(trifluoromethyl)cyclobutane, mixture of cis and trans
174694-18-9 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

494399_ALDRICH [DBID]
MFCD00013737 [DBID]

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

Density: 1.7±0.1 g/cm3
Boiling Point: 21.7±35.0 °C at 760 mmHg
Vapour Pressure: 855.8±0.0 mmHg at 25°C
Enthalpy of Vaporization: 25.7±3.0 kJ/mol
Flash Point: -19.0±17.7 °C
Index of Refraction: 1.267
Molar Refractivity: 29.3±0.4 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 5.54
ACD/LogD (pH 5.5): 4.68
ACD/BCF (pH 5.5): 2116.30
ACD/KOC (pH 5.5): 8356.90
ACD/LogD (pH 7.4): 4.68
ACD/BCF (pH 7.4): 2116.30
ACD/KOC (pH 7.4): 8356.90
Polar Surface Area: 0 Å2
Polarizability: 11.6±0.5 10-24cm3
Surface Tension: 12.6±5.0 dyne/cm
Molar Volume: 174.2±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) =  3.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  43.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -107.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  389  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.49
       log Kow used: 3.72 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.029454 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.05E+003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.031E+002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.72  (KowWin est)
  Log Kaw used:  4.923  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  -1.203
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -1.1719
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   0.6617  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.2523  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2985
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5008
 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):  5.16E+004 Pa (387 mm Hg)
  Log Koa (Koawin est  ): -1.203
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.81E-011 
       Octanol/air (Koa) model:  1.54E-014 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.1E-009 
       Mackay model           :  4.65E-009 
       Octanol/air (Koa) model:  1.23E-012 

 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): 3.38E-009 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.086E+004
      Log Koc:  4.611 

 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 = 2.161 (BCF = 145)
       log Kow used: 3.72 (estimated)

 Volatilization from Water:
    Henry LC:  2.05E+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:        0.04  percent
    Total sludge adsorption:    10.49  percent
    Total to Air:               89.46  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       44.8            1e+005       1000       
   Water     45.7            4.32e+003    1000       
   Soil      0.338           8.64e+003    1000       
   Sediment  9.17            3.89e+004    0          
     Persistence Time: 199 hr

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