ChemSpider 2D Image | Difluoroacetylene | C2F2

Difluoroacetylene

  • Molecular FormulaC2F2
  • Average mass62.018 Da
  • Monoisotopic mass61.996807 Da
  • ChemSpider ID120260

More details:






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

Acetylene, difluoro-
Difluoracetylen [German] [ACD/IUPAC Name]
Difluoroacetylene [ACD/IUPAC Name] [Wiki]
Difluoroacétylène [French] [ACD/IUPAC Name]
difluorovinylene
Ethyne, 1,2-difluoro- [ACD/Index Name]
Ethyne, difluoro-
1,2-difluoroacetylene
689-99-6 [RN]
C2F2
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: -25.7±23.0 °C at 760 mmHg
Vapour Pressure: 4235.6±0.0 mmHg at 25°C
Enthalpy of Vaporization: 21.8±3.0 kJ/mol
Flash Point: -64.9±14.4 °C
Index of Refraction: 1.276
Molar Refractivity: 9.6±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.86
ACD/LogD (pH 5.5): 1.81
ACD/BCF (pH 5.5): 14.02
ACD/KOC (pH 5.5): 230.38
ACD/LogD (pH 7.4): 1.81
ACD/BCF (pH 7.4): 14.02
ACD/KOC (pH 7.4): 230.38
Polar Surface Area: 0 Å2
Polarizability: 3.8±0.5 10-24cm3
Surface Tension: 14.6±3.0 dyne/cm
Molar Volume: 55.8±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) =  0.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  -9.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -86.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.45E+003  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  5.235e+004
       log Kow used: 0.49 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  14451 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.74E-002  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.185E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.49  (KowWin est)
  Log Kaw used:  0.600  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  -0.110
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7180
   Biowin2 (Non-Linear Model)     :   0.8936
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0621  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7583  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5624
   Biowin6 (MITI Non-Linear Model):   0.0007
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8361
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  3.19E+005 Pa (2.39E+003 mm Hg)
  Log Koa (Koawin est  ): -0.110
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.41E-012 
       Octanol/air (Koa) model:  1.91E-013 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.4E-010 
       Mackay model           :  7.53E-010 
       Octanol/air (Koa) model:  1.52E-011 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.1907 E-12 cm3/molecule-sec
      Half-Life =     8.983 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =   107.795 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.000480 E-17 cm3/molecule-sec
      Half-Life =  2387.497 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 5.47E-010 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  43.79
      Log Koc:  1.641 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.49 (estimated)

 Volatilization from Water:
    Henry LC:  0.0974 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:     0.8084  hours   (48.50 min)
    Half-Life from Model Lake :      74.85  hours   (3.119 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              97.42  percent
    Total biodegradation:        0.02  percent
    Total sludge adsorption:     0.29  percent
    Total to Air:               97.10  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       49.7            215          1000       
   Water     49.4            360          1000       
   Soil      0.76            720          1000       
   Sediment  0.0931          3.24e+003    0          
     Persistence Time: 125 hr




                    

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