ChemSpider 2D Image | TRANS-1,1,2,2,3,4-HEXAFLUOROCYCLOBUTANE | C4H2F6

TRANS-1,1,2,2,3,4-HEXAFLUOROCYCLOBUTANE

  • Molecular FormulaC4H2F6
  • Average mass164.049 Da
  • Monoisotopic mass164.006073 Da
  • ChemSpider ID2058479

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(3S,4S)-1,1,2,2,3,4-Hexafluorcyclobutan [German] [ACD/IUPAC Name]
(3S,4S)-1,1,2,2,3,4-Hexafluorocyclobutane [ACD/IUPAC Name]
(3S,4S)-1,1,2,2,3,4-Hexafluorocyclobutane [French] [ACD/IUPAC Name]
23012-94-4 [RN]
Cyclobutane, 1,1,2,2,3,4-hexafluoro-, (3S,4S)- [ACD/Index Name]
TRANS-1,1,2,2,3,4-HEXAFLUOROCYCLOBUTANE
[23012-94-4] [RN]
22819-47-2 [RN]
CIS-1,1,2,2,3,4-HEXAFLUOROCYCLOBUTANE

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

MFCD03094154 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 26.5±35.0 °C at 760 mmHg
Vapour Pressure: 720.9±0.1 mmHg at 25°C
Enthalpy of Vaporization: 26.1±3.0 kJ/mol
Flash Point: -13.8±17.9 °C
Index of Refraction: 1.279
Molar Refractivity: 19.2±0.4 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: -0.16
ACD/LogD (pH 5.5): 1.19
ACD/BCF (pH 5.5): 4.69
ACD/KOC (pH 5.5): 105.25
ACD/LogD (pH 7.4): 1.19
ACD/BCF (pH 7.4): 4.69
ACD/KOC (pH 7.4): 105.25
Polar Surface Area: 0 Å2
Polarizability: 7.6±0.5 10-24cm3
Surface Tension: 11.9±5.0 dyne/cm
Molar Volume: 109.9±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) =  1.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  -9.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -102.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.44E+003  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  243
       log Kow used: 1.98 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  22.692 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.71E+000  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.751E-001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.98  (KowWin est)
  Log Kaw used:  2.285  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  -0.305
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3016
   Biowin2 (Non-Linear Model)     :   0.0591
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4124  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3042  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4885
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2465
 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):  3.17E+005 Pa (2.38E+003 mm Hg)
  Log Koa (Koawin est  ): -0.305
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.45E-012 
       Octanol/air (Koa) model:  1.22E-013 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.41E-010 
       Mackay model           :  7.56E-010 
       Octanol/air (Koa) model:  9.73E-012 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.0004 E-12 cm3/molecule-sec
      Half-Life = 27708.404 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 5.49E-010 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  828.1
      Log Koc:  2.918 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  5.588E-014  L/mol-sec
  Kb Half-Life at pH 8: 3.930E+011  years  
  Kb Half-Life at pH 7: 3.930E+012  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.823 (BCF = 6.651)
       log Kow used: 1.98 (estimated)

 Volatilization from Water:
    Henry LC:  4.71 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.307  hours
    Half-Life from Model Lake :      121.7  hours   (5.069 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              99.95  percent
    Total biodegradation:        0.02  percent
    Total sludge adsorption:     0.47  percent
    Total to Air:               99.46  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       52.1            6.65e+005    1000       
   Water     47.3            900          1000       
   Soil      0.42            1.8e+003     1000       
   Sediment  0.178           8.1e+003     0          
     Persistence Time: 165 hr

Click to predict properties on the Chemicalize site


Advertisement