ChemSpider 2D Image | Perfluoro-2-butene | C4F8

Perfluoro-2-butene

  • Molecular FormulaC4F8
  • Average mass200.030 Da
  • Monoisotopic mass199.987228 Da
  • ChemSpider ID2056180

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-1,1,1,2,3,4,4,4-Octafluor-2-buten [German] [ACD/IUPAC Name]
(2E)-1,1,1,2,3,4,4,4-Octafluoro-2-butene [ACD/IUPAC Name]
(2E)-1,1,1,2,3,4,4,4-Octafluoro-2-butène [French] [ACD/IUPAC Name]
(2E)-1,1,1,2,3,4,4,4-Octafluorobut-2-ene
(E)-1,1,1,2,3,4,4,4-octafluorobut-2-ene
(E)-perfluoro-2-butene
1,1,1,2,3,4,4,4-Octafluorobut-2-ene
1516-64-9 [RN]
216-168-5 [EINECS]
2-Butene, 1,1,1,2,3,4,4,4-octafluoro-, (2E)- [ACD/Index Name]
More...

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

LRD1744MZQ [DBID]
BRN 1783460 [DBID]
FC-1318 [DBID]
MFCD00063678 [DBID]
UN2422 [DBID]
UNII:LRD1744MZQ [DBID]
UNII-LRD1744MZQ [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: 8.3±8.0 °C at 760 mmHg
    Vapour Pressure: 1363.3±0.0 mmHg at 25°C
    Enthalpy of Vaporization: 24.6±3.0 kJ/mol
    Flash Point: -32.9±10.2 °C
    Index of Refraction: 1.260
    Molar Refractivity: 21.6±0.3 cm3
    #H bond acceptors: 0
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 2.97
    ACD/LogD (pH 5.5): 2.84
    ACD/BCF (pH 5.5): 85.02
    ACD/KOC (pH 5.5): 837.07
    ACD/LogD (pH 7.4): 2.84
    ACD/BCF (pH 7.4): 85.02
    ACD/KOC (pH 7.4): 837.07
    Polar Surface Area: 0 Å2
    Polarizability: 8.5±0.5 10-24cm3
    Surface Tension: 10.6±3.0 dyne/cm
    Molar Volume: 131.5±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) =  3.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  -11.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -141.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.7E+003  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -129 deg C
    BP  (exp database):  1.5 deg C
    VP  (exp database):  2.00E+03 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  112.8
       log Kow used: 3.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  45.501 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.44E+001  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.773E+000 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.03  (KowWin est)
  Log Kaw used:  3.148  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  -0.118
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3885
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7312  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0103  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2561
   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):  2.67E+005 Pa (2E+003 mm Hg)
  Log Koa (Koawin est  ): -0.118
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.12E-011 
       Octanol/air (Koa) model:  1.87E-013 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.06E-010 
       Mackay model           :  9E-010 
       Octanol/air (Koa) model:  1.5E-011 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.8019 E-12 cm3/molecule-sec
      Half-Life =     3.817 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    45.808 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.028000 E-17 cm3/molecule-sec
      Half-Life =    40.929 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 6.53E-010 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2074
      Log Koc:  3.317 

 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 = 1.634 (BCF = 43.06)
       log Kow used: 3.03 (estimated)

 Volatilization from Water:
    Henry LC:  34.4 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.443  hours
    Half-Life from Model Lake :      134.3  hours   (5.597 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              99.99  percent
    Total biodegradation:        0.02  percent
    Total sludge adsorption:     2.67  percent
    Total to Air:               97.30  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       35              91.4         1000       
   Water     62.6            4.32e+003    1000       
   Soil      0.479           8.64e+003    1000       
   Sediment  1.9             3.89e+004    0          
     Persistence Time: 145 hr

    Click to predict properties on the Chemicalize site


    Advertisement