ChemSpider 2D Image | Tetrafluorosuccinonitrile | C4F4N2

Tetrafluorosuccinonitrile

  • Molecular FormulaC4F4N2
  • Average mass152.050 Da
  • Monoisotopic mass151.999756 Da
  • ChemSpider ID2058453

More details:

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

Butanedinitrile, 2,2,3,3-tetrafluoro- [ACD/Index Name]
Tetrafluorosuccinonitrile [ACD/IUPAC Name]
Tétrafluorosuccinonitrile [French] [ACD/IUPAC Name]
Tetrafluorsuccinonitril [German] [ACD/IUPAC Name]
1,1,2,2-tetrafluoroethane-1,2-dicarbonitrile
2,2,3,3-Tetrafluorosuccinonitrile
663-41-2 [RN]
Perfluoroethane-1,2-dicarbonitrile, Tetrafluorobutane-1,4-dinitrile, 1,2-Dicyanoethane
Perfluoroethane-1,2-dicarbonitrile; Tetrafluorobutane-1,4-dinitrile; 1,2-Dicyanoethane
tetrafluorobutanedinitrile
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD02093329 [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: 86.0±40.0 °C at 760 mmHg
Vapour Pressure: 67.7±0.2 mmHg at 25°C
Enthalpy of Vaporization: 32.6±3.0 kJ/mol
Flash Point: 5.8±27.3 °C
Index of Refraction: 1.329
Molar Refractivity: 21.0±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.95
ACD/LogD (pH 5.5): 2.30
ACD/BCF (pH 5.5): 32.68
ACD/KOC (pH 5.5): 422.25
ACD/LogD (pH 7.4): 2.30
ACD/BCF (pH 7.4): 32.68
ACD/KOC (pH 7.4): 422.25
Polar Surface Area: 48 Å2
Polarizability: 8.3±0.5 10-24cm3
Surface Tension: 27.4±3.0 dyne/cm
Molar Volume: 103.2±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) =  0.32

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  173.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -6.75  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.32  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2.162e+004
       log Kow used: 0.32 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  20353 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.64E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.221E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.32  (KowWin est)
  Log Kaw used:  -4.967  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.287
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9213
   Biowin2 (Non-Linear Model)     :   0.9988
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2742  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1911  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6078
   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):  160 Pa (1.2 mm Hg)
  Log Koa (Koawin est  ): 5.287
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.87E-008 
       Octanol/air (Koa) model:  4.75E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.77E-007 
       Mackay model           :  1.5E-006 
       Octanol/air (Koa) model:  3.8E-006 

 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): 1.09E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  168.1
      Log Koc:  2.226 

 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: 0.32 (estimated)

 Volatilization from Water:
    Henry LC:  2.64E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       2736  hours   (114 days)
    Half-Life from Model Lake : 2.995E+004  hours   (1248 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.41            1e+005       1000       
   Water     47.8            900          1000       
   Soil      49.7            1.8e+003     1000       
   Sediment  0.0937          8.1e+003     0          
     Persistence Time: 781 hr

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