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Search term: MF = 'C_{26}H_{20}N_{4}'
ChemSpider 2D Image | 3-[3-(4,5-Diphenyl-1H-imidazol-2-yl)-1H-indol-1-yl]propanenitrile | C26H20N4

3-[3-(4,5-Diphenyl-1H-imidazol-2-yl)-1H-indol-1-yl]propanenitrile

  • Molecular FormulaC26H20N4
  • Average mass388.464 Da
  • Monoisotopic mass388.168793 Da
  • ChemSpider ID1881783

More details:

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

1H-Indole-1-propanenitrile, 3-(4,5-diphenyl-1H-imidazol-2-yl)- [ACD/Index Name]
3-[3-(4,5-Diphenyl-1H-imidazol-2-yl)-1H-indol-1-yl]propanenitrile [ACD/IUPAC Name]
3-[3-(4,5-Diphényl-1H-imidazol-2-yl)-1H-indol-1-yl]propanenitrile [French] [ACD/IUPAC Name]
3-[3-(4,5-Diphenyl-1H-imidazol-2-yl)-1H-indol-1-yl]propannitril [German] [ACD/IUPAC Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 680.8±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 99.9±3.0 kJ/mol
Flash Point: 365.5±31.5 °C
Index of Refraction: 1.671
Molar Refractivity: 121.6±0.5 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 6.63
ACD/LogD (pH 5.5): 5.13
ACD/BCF (pH 5.5): 3505.80
ACD/KOC (pH 5.5): 8574.34
ACD/LogD (pH 7.4): 5.63
ACD/BCF (pH 7.4): 11101.00
ACD/KOC (pH 7.4): 27150.38
Polar Surface Area: 57 Å2
Polarizability: 48.2±0.5 10-24cm3
Surface Tension: 50.0±7.0 dyne/cm
Molar Volume: 325.3±7.0 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) =  5.47

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  700.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  306.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.16E-016  (Modified Grain method)
    Subcooled liquid VP: 1.63E-013 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):  0.04154
       log Kow used: 5.47 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0062058 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.28E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.427E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.47  (KowWin est)
  Log Kaw used:  -12.873  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.343
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1258
   Biowin2 (Non-Linear Model)     :   0.9968
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3023  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2318  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1498
   Biowin6 (MITI Non-Linear Model):   0.0030
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1070
 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):  2.17E-011 Pa (1.63E-013 mm Hg)
  Log Koa (Koawin est  ): 18.343
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.38E+005 
       Octanol/air (Koa) model:  5.41E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 243.1051 E-12 cm3/molecule-sec
      Half-Life =     0.044 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.528 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.773E+006
      Log Koc:  6.831 

 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 = 3.514 (BCF = 3266)
       log Kow used: 5.47 (estimated)

 Volatilization from Water:
    Henry LC:  3.28E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.518E+011  hours   (1.466E+010 days)
    Half-Life from Model Lake : 3.838E+012  hours   (1.599E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              87.89  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    87.15  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       0.0227          1.06         1000       
   Water     7.22            900          1000       
   Soil      49.2            1.8e+003     1000       
   Sediment  43.5            8.1e+003     0          
     Persistence Time: 1.94e+003 hr

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