ChemSpider 2D Image | MFCD00960047 | C24H16N2

MFCD00960047

  • Molecular FormulaC24H16N2
  • Average mass332.397 Da
  • Monoisotopic mass332.131348 Da
  • ChemSpider ID3479223

More details:

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

2,4,6-Triphenylnicotinonitril [German] [ACD/IUPAC Name]
2,4,6-Triphenylnicotinonitrile [ACD/IUPAC Name]
2,4,6-Triphénylnicotinonitrile [French] [ACD/IUPAC Name]
3-Pyridinecarbonitrile, 2,4,6-triphenyl- [ACD/Index Name]
MFCD00960047
2,4,6-triphenylpyridine-3-carbonitrile
55249-89-3 [RN]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 517.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 79.0±3.0 kJ/mol
Flash Point: 159.5±15.3 °C
Index of Refraction: 1.687
Molar Refractivity: 103.2±0.4 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 6.55
ACD/LogD (pH 5.5): 5.81
ACD/BCF (pH 5.5): 15222.57
ACD/KOC (pH 5.5): 34309.22
ACD/LogD (pH 7.4): 5.81
ACD/BCF (pH 7.4): 15222.72
ACD/KOC (pH 7.4): 34309.56
Polar Surface Area: 37 Å2
Polarizability: 40.9±0.5 10-24cm3
Surface Tension: 63.3±5.0 dyne/cm
Molar Volume: 271.1±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) =  5.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  533.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  228.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.55E-011  (Modified Grain method)
    Subcooled liquid VP: 3.87E-009 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):  0.06504
       log Kow used: 5.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.016499 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.08E-011  atm-m3/mole
   Group Method:   2.50E-011  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.715E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.64  (KowWin est)
  Log Kaw used:  -8.900  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.540
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1260
   Biowin2 (Non-Linear Model)     :   0.9988
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2341  (months      )
   Biowin4 (Primary Survey Model) :   3.2989  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1071
   Biowin6 (MITI Non-Linear Model):   0.0046
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6048
 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):  5.16E-007 Pa (3.87E-009 mm Hg)
  Log Koa (Koawin est  ): 14.540
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.81 
       Octanol/air (Koa) model:  85.1 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.995 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.8298 E-12 cm3/molecule-sec
      Half-Life =     1.366 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    16.393 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.513E+006
      Log Koc:  6.741 

 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 = 3.645 (BCF = 4421)
       log Kow used: 5.64 (estimated)

 Volatilization from Water:
    Henry LC:  2.5E-011 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:  4.27E+007  hours   (1.779E+006 days)
    Half-Life from Model Lake : 4.658E+008  hours   (1.941E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              89.81  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    89.05  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       0.0219          32.8         1000       
   Water     3.57            1.44e+003    1000       
   Soil      56.7            2.88e+003    1000       
   Sediment  39.7            1.3e+004     0          
     Persistence Time: 4.44e+003 hr

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