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Search term: 81874-54-6 (Found by synonym)
ChemSpider 2D Image | 2,2':6',2''-Terpyridine-4'-carbonitrile | C16H10N4

2,2':6',2''-Terpyridine-4'-carbonitrile

  • Molecular FormulaC16H10N4
  • Average mass258.277 Da
  • Monoisotopic mass258.090546 Da
  • ChemSpider ID9761713

More details:

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

[2,2':6',2''-Terpyridine]-4'-carbonitrile [ACD/Index Name]
2,2':6',2''-Terpyridin-4'-carbonitril [German] [ACD/IUPAC Name]
2,2':6',2''-Terpyridine-4'-carbonitrile [ACD/IUPAC Name]
2,2':6',2''-Terpyridine-4'-carbonitrile [French] [ACD/IUPAC Name]
2,6-bis(2-pyridyl)pyridine-4-carbonitrile
2,6-dipyridin-2-ylpyridine-4-carbonitrile
4'-Cyano-2,2' : 6',2"-terpyridine
4'-Cyano-2,2': 6',2"-terpyridine
4'-Cyano-2,2':6',2''-terpyridine
6-(Pyridin-2-yl)-[2,2'-bipyridine]-4-carbonitrile
More...

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 438.7±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 69.5±3.0 kJ/mol
    Flash Point: 142.3±13.9 °C
    Index of Refraction: 1.671
    Molar Refractivity: 74.1±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.09
    ACD/LogD (pH 5.5): 2.51
    ACD/BCF (pH 5.5): 46.84
    ACD/KOC (pH 5.5): 542.08
    ACD/LogD (pH 7.4): 2.52
    ACD/BCF (pH 7.4): 48.14
    ACD/KOC (pH 7.4): 557.04
    Polar Surface Area: 62 Å2
    Polarizability: 29.4±0.5 10-24cm3
    Surface Tension: 75.2±5.0 dyne/cm
    Molar Volume: 198.2±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) =  1.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  446.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  187.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.23E-008  (Modified Grain method)
    Subcooled liquid VP: 6.15E-007 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):  602.1
       log Kow used: 1.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  15.958 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.88E-016  atm-m3/mole
   Group Method:   3.97E-016  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  6.942E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.50  (KowWin est)
  Log Kaw used:  -13.551  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.051
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4679
   Biowin2 (Non-Linear Model)     :   0.2831
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9035  (months      )
   Biowin4 (Primary Survey Model) :   3.3537  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0029
   Biowin6 (MITI Non-Linear Model):   0.0076
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.8050
 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):  8.2E-005 Pa (6.15E-007 mm Hg)
  Log Koa (Koawin est  ): 15.051
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0366 
       Octanol/air (Koa) model:  276 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.569 
       Mackay model           :  0.745 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.0933 E-12 cm3/molecule-sec
      Half-Life =     9.783 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =   117.394 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.657 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.4E+005
      Log Koc:  5.146 

 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 = 0.457 (BCF = 2.864)
       log Kow used: 1.50 (estimated)

 Volatilization from Water:
    Henry LC:  3.97E-016 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:  2.37E+012  hours   (9.875E+010 days)
    Half-Life from Model Lake : 2.586E+013  hours   (1.077E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               1.97  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.88  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       1.02e-008       235          1000       
   Water     34.6            1.44e+003    1000       
   Soil      65.3            2.88e+003    1000       
   Sediment  0.0889          1.3e+004     0          
     Persistence Time: 1.49e+003 hr

    Click to predict properties on the Chemicalize site


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