ChemSpider 2D Image | Perfluorobutane | C4F10

Perfluorobutane

  • Molecular FormulaC4F10
  • Average mass238.027 Da
  • Monoisotopic mass237.984039 Da
  • ChemSpider ID13862701

More details:

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

1,1,1,2,2,3,3,4,4,4-decafluorobutane
206-580-3 [EINECS]
355-25-9 [RN]
Butane, 1,1,1,2,2,3,3,4,4,4-decafluoro- [ACD/Index Name]
Butane, decafluoro-
Decafluorbutan [German] [ACD/IUPAC Name]
Decafluorobutane [ACD/IUPAC Name]
Décafluorobutane [French] [ACD/IUPAC Name]
perflubutane [French] [INN]
Perflubutane [INN] [USAN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

8465 [DBID]
AI-700 [DBID]
CEA 410 [DBID]
D05440 [DBID]
FC 3110 [DBID]
MFCD00042080 [DBID]
NC 100100 [DBID]
PF 5040 [DBID]
QA-4676 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Chemical Class:

      A fluorocarbon that is butane in which all of the hydrogens have been replaced by fluorines. Microbubbles of preflubutane are used in the ultrasound contrast agent BR14. ChEBI CHEBI:134964

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

Density: 1.6±0.1 g/cm3
Boiling Point: -2.1±8.0 °C at 760 mmHg
Vapour Pressure: 1943.3±0.0 mmHg at 25°C
Enthalpy of Vaporization: 23.7±3.0 kJ/mol
Flash Point: -35.9±10.2 °C
Index of Refraction: 1.233
Molar Refractivity: 22.1±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): 3.69
ACD/BCF (pH 5.5): 375.33
ACD/KOC (pH 5.5): 2423.09
ACD/LogD (pH 7.4): 3.69
ACD/BCF (pH 7.4): 375.33
ACD/KOC (pH 7.4): 2423.09
Polar Surface Area: 0 Å2
Polarizability: 8.8±0.5 10-24cm3
Surface Tension: 10.2±3.0 dyne/cm
Molar Volume: 149.2±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) =  4.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  -7.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -120.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.89E+003  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -128.2 deg C
    BP  (exp database):  -1.9 deg C
    VP  (exp database):  2.01E+03 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.612
       log Kow used: 4.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.69071 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.67E+002  atm-m3/mole
   Group Method:   2.45E+002  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.477E+002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.09  (KowWin est)
  Log Kaw used:  4.436  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  -0.346
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.7745
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.2230  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6486  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3130
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1676
 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):  2.68E+005 Pa (2.01E+003 mm Hg)
  Log Koa (Koawin est  ): -0.346
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.12E-011 
       Octanol/air (Koa) model:  1.11E-013 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.04E-010 
       Mackay model           :  8.96E-010 
       Octanol/air (Koa) model:  8.85E-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): 6.5E-010 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4796
      Log Koc:  3.681 

 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 = 2.447 (BCF = 280)
       log Kow used: 4.09 (estimated)

 Volatilization from Water:
    Henry LC:  667 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.574  hours
    Half-Life from Model Lake :      146.5  hours   (6.106 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:             100.00  percent
    Total biodegradation:        0.07  percent
    Total sludge adsorption:    19.76  percent
    Total to Air:               80.17  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       38.7            1e+005       1000       
   Water     39.5            4.32e+003    1000       
   Soil      0.298           8.64e+003    1000       
   Sediment  21.5            3.89e+004    0          
     Persistence Time: 230 hr

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