ChemSpider 2D Image | 1,1,1,2,4,4,4-HEPTAFLUORO-2-BUTENE | C4HF7

1,1,1,2,4,4,4-HEPTAFLUORO-2-BUTENE

  • Molecular FormulaC4HF7
  • Average mass182.040 Da
  • Monoisotopic mass181.996643 Da
  • ChemSpider ID436565

More details:

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

1,1,1,2,4,4,4-Heptafluor-2-buten [German] [ACD/IUPAC Name]
1,1,1,2,4,4,4-HEPTAFLUORO-2-BUTENE [ACD/IUPAC Name]
1,1,1,2,4,4,4-Heptafluoro-2-butène [French] [ACD/IUPAC Name]
1,1,1,2,4,4,4-heptafluorobut-2-ene
2-Butene, 1,1,1,2,4,4,4-heptafluoro- [ACD/Index Name]
(Z)-1,1,1,2,4,4,4-heptafluoro-2-butene
3H-Heptafluorobut-2-ene
760-42-9 [RN]

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

MFCD01320760 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 10.0±8.0 °C at 760 mmHg
Vapour Pressure: 1287.1±0.0 mmHg at 25°C
Enthalpy of Vaporization: 24.7±3.0 kJ/mol
Flash Point: -32.6±10.2 °C
Index of Refraction: 1.272
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: 2.60
ACD/LogD (pH 5.5): 2.51
ACD/BCF (pH 5.5): 47.43
ACD/KOC (pH 5.5): 551.20
ACD/LogD (pH 7.4): 2.51
ACD/BCF (pH 7.4): 47.43
ACD/KOC (pH 7.4): 551.20
Polar Surface Area: 0 Å2
Polarizability: 8.5±0.5 10-24cm3
Surface Tension: 11.3±3.0 dyne/cm
Molar Volume: 126.2±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) =  2.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  -15.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -135.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.91E+003  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  154.5
       log Kow used: 2.98 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  47.097 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.80E+001  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.178E+000 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.98  (KowWin est)
  Log Kaw used:  2.867  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  0.113
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3800
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7710  (months      )
   Biowin4 (Primary Survey Model) :   3.0363  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2984
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7626
 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):  3.73E+005 Pa (2.8E+003 mm Hg)
  Log Koa (Koawin est  ): 0.113
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.04E-012 
       Octanol/air (Koa) model:  3.18E-013 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.9E-010 
       Mackay model           :  6.43E-010 
       Octanol/air (Koa) model:  2.55E-011 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  10.5406 E-12 cm3/molecule-sec
      Half-Life =     1.015 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    12.177 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.070000 E-17 cm3/molecule-sec
      Half-Life =    16.371 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 4.67E-010 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1214
      Log Koc:  3.084 

 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 = 1.592 (BCF = 39.09)
       log Kow used: 2.98 (estimated)

 Volatilization from Water:
    Henry LC:  18 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.377  hours
    Half-Life from Model Lake :      128.2  hours   (5.34 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              99.99  percent
    Total biodegradation:        0.02  percent
    Total sludge adsorption:     2.42  percent
    Total to Air:               97.55  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       20.1            22.9         1000       
   Water     77.4            1.44e+003    1000       
   Soil      0.66            2.88e+003    1000       
   Sediment  1.85            1.3e+004     0          
     Persistence Time: 108 hr

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