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Search term: FC1=NC=CC(=C1)C#N (Found by conversion of search term to chemical structure (full match))

ChemSpider 2D Image | 2-Fluoroisonicotinonitrile | C6H3FN2

2-Fluoroisonicotinonitrile

  • Molecular FormulaC6H3FN2
  • Average mass122.100 Da
  • Monoisotopic mass122.028023 Da
  • ChemSpider ID10175054

More details:






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

2-Fluorisonicotinonitril [German] [ACD/IUPAC Name]
2-Fluoroisonicotinonitrile [ACD/IUPAC Name]
2-Fluoroisonicotinonitrile [French] [ACD/IUPAC Name]
4-Pyridinecarbonitrile, 2-fluoro- [ACD/Index Name]
[3939-14-8]
2-fluoro-4-cyanopyridine
2-fluoro-4-pyridinecarbonitrile
2-Fluoroisonicotinonitrile 98%
2-Fluoropyridine-4-carbonitrile
3939-14-8 [RN]
More...

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

CCRIS 4693 [DBID]
MFCD09027299 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 204.9±20.0 °C at 760 mmHg
Vapour Pressure: 0.3±0.4 mmHg at 25°C
Enthalpy of Vaporization: 44.1±3.0 kJ/mol
Flash Point: 77.7±21.8 °C
Index of Refraction: 1.510
Molar Refractivity: 29.2±0.4 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.28
ACD/LogD (pH 5.5): 0.46
ACD/BCF (pH 5.5): 1.32
ACD/KOC (pH 5.5): 42.51
ACD/LogD (pH 7.4): 0.46
ACD/BCF (pH 7.4): 1.32
ACD/KOC (pH 7.4): 42.51
Polar Surface Area: 37 Å2
Polarizability: 11.6±0.5 10-24cm3
Surface Tension: 46.9±5.0 dyne/cm
Molar Volume: 97.8±5.0 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) =  0.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  196.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  20.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.435  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.809e+004
       log Kow used: 0.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  28009 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.95E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.863E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.55  (KowWin est)
  Log Kaw used:  -5.488  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.038
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0319
   Biowin2 (Non-Linear Model)     :   0.0019
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2259  (months      )
   Biowin4 (Primary Survey Model) :   3.6011  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4291
   Biowin6 (MITI Non-Linear Model):   0.0077
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.1909
 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):  52.9 Pa (0.397 mm Hg)
  Log Koa (Koawin est  ): 6.038
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.67E-008 
       Octanol/air (Koa) model:  2.68E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.05E-006 
       Mackay model           :  4.53E-006 
       Octanol/air (Koa) model:  2.14E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.0607 E-12 cm3/molecule-sec
      Half-Life =   176.303 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.29E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  159
      Log Koc:  2.201 

 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: 0.55 (estimated)

 Volatilization from Water:
    Henry LC:  7.95E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       8139  hours   (339.1 days)
    Half-Life from Model Lake : 8.888E+004  hours   (3703 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.822           4.23e+003    1000       
   Water     48.3            1.44e+003    1000       
   Soil      50.8            2.88e+003    1000       
   Sediment  0.0972          1.3e+004     0          
     Persistence Time: 1.09e+003 hr




                    

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