ChemSpider 2D Image | 3-(2,6-Diphenyl-4-pyridinyl)-2-methyl-1H-indole | C26H20N2

3-(2,6-Diphenyl-4-pyridinyl)-2-methyl-1H-indole

  • Molecular FormulaC26H20N2
  • Average mass360.450 Da
  • Monoisotopic mass360.162659 Da
  • ChemSpider ID2126465

More details:

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

1H-Indole, 3-(2,6-diphenyl-4-pyridinyl)-2-methyl- [ACD/Index Name]
3-(2,6-Diphenyl-4-pyridinyl)-2-methyl-1H-indol [German] [ACD/IUPAC Name]
3-(2,6-Diphenyl-4-pyridinyl)-2-methyl-1H-indole [ACD/IUPAC Name]
3-(2,6-Diphényl-4-pyridinyl)-2-méthyl-1H-indole [French] [ACD/IUPAC Name]
3-(2,6-DIPHENYLPYRIDIN-4-YL)-2-METHYL-1H-INDOLE

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

Density: 1.2±0.1 g/cm3
Boiling Point: 546.3±38.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 79.5±3.0 kJ/mol
Flash Point: 239.2±18.1 °C
Index of Refraction: 1.673
Molar Refractivity: 115.2±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 7.64
ACD/LogD (pH 5.5): 6.37
ACD/BCF (pH 5.5): 38209.13
ACD/KOC (pH 5.5): 61440.67
ACD/LogD (pH 7.4): 6.48
ACD/BCF (pH 7.4): 49745.25
ACD/KOC (pH 7.4): 79990.87
Polar Surface Area: 29 Å2
Polarizability: 45.7±0.5 10-24cm3
Surface Tension: 51.4±3.0 dyne/cm
Molar Volume: 307.2±3.0 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) =  6.71

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  581.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  250.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.12E-013  (Modified Grain method)
    Subcooled liquid VP: 2.3E-010 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):  0.01005
       log Kow used: 6.71 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0050516 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.79E-013  atm-m3/mole
   Group Method:   1.54E-012  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.832E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.71  (KowWin est)
  Log Kaw used:  -10.626  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.336
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7322
   Biowin2 (Non-Linear Model)     :   0.6052
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1576  (months      )
   Biowin4 (Primary Survey Model) :   3.2502  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2208
   Biowin6 (MITI Non-Linear Model):   0.0022
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0149
 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):  3.07E-008 Pa (2.3E-010 mm Hg)
  Log Koa (Koawin est  ): 17.336
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  97.8 
       Octanol/air (Koa) model:  5.32E+004 
   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 = 208.8506 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.615 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    :  1.808E+007
      Log Koc:  7.257 

 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 = 4.463 (BCF = 2.906e+004)
       log Kow used: 6.71 (estimated)

 Volatilization from Water:
    Henry LC:  1.54E-012 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 7.218E+008  hours   (3.008E+007 days)
    Half-Life from Model Lake : 7.874E+009  hours   (3.281E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              93.66  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.89  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       0.00798         1.23         1000       
   Water     1.63            1.44e+003    1000       
   Soil      36.2            2.88e+003    1000       
   Sediment  62.2            1.3e+004     0          
     Persistence Time: 4.94e+003 hr

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