ChemSpider 2D Image | 4-Azido-2,3,5,6-tetrafluoropyridine | C5F4N4

4-Azido-2,3,5,6-tetrafluoropyridine

  • Molecular FormulaC5F4N4
  • Average mass192.074 Da
  • Monoisotopic mass192.005905 Da
  • ChemSpider ID168169

More details:

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

4-Azido-2,3,5,6-tetrafluoropyridine [ACD/IUPAC Name]
4-Azido-2,3,5,6-tétrafluoropyridine [French] [ACD/IUPAC Name]
4-Azido-2,3,5,6-tetrafluorpyridin [German] [ACD/IUPAC Name]
Pyridine, 4-azido-2,3,5,6-tetrafluoro- [ACD/Index Name]
39066-42-7 [RN]
511-61-5 [RN]
ATFP
MFCD08053996
PYRIDINE,4-AZIDO-2,3,5,6-TETRAFLUORO-

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

Density:
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.57
ACD/LogD (pH 5.5): 1.78
ACD/BCF (pH 5.5): 13.22
ACD/KOC (pH 5.5): 220.94
ACD/LogD (pH 7.4): 1.78
ACD/BCF (pH 7.4): 13.22
ACD/KOC (pH 7.4): 220.94
Polar Surface Area: 25 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  -4.74

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  395.38  (Adapted Stein & Brown method)
    Melting Pt (deg C):  163.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.03E-007  (Modified Grain method)
    Subcooled liquid VP: 1.08E-005 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1e+006
       log Kow used: -4.74 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9525.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.71E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.024E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -4.74  (KowWin est)
  Log Kaw used:  -11.715  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.975
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -2.7389
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   0.9306  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.6043  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1645
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0394
 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):  0.00144 Pa (1.08E-005 mm Hg)
  Log Koa (Koawin est  ): 6.975
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00208 
       Octanol/air (Koa) model:  2.32E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.07 
       Mackay model           :  0.143 
       Octanol/air (Koa) model:  0.000185 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.0262 E-12 cm3/molecule-sec
      Half-Life =   408.076 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.106 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  62.81
      Log Koc:  1.798 

 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: -4.74 (estimated)

 Volatilization from Water:
    Henry LC:  4.71E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.727E+010  hours   (7.197E+008 days)
    Half-Life from Model Lake : 1.884E+011  hours   (7.851E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       4.66e-007       9.79e+003    1000       
   Water     53.9            4.32e+003    1000       
   Soil      46              8.64e+003    1000       
   Sediment  0.106           3.89e+004    0          
     Persistence Time: 1.51e+003 hr

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