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Search term: MF = 'C_{29}H_{22}N_{2}'
ChemSpider 2D Image | 2-Benzyl-3,5,6-triphenylpyrazine | C29H22N2

2-Benzyl-3,5,6-triphenylpyrazine

  • Molecular FormulaC29H22N2
  • Average mass398.498 Da
  • Monoisotopic mass398.178314 Da
  • ChemSpider ID2937961

More details:

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

2-Benzyl-3,5,6-triphenylpyrazin [German] [ACD/IUPAC Name]
2-Benzyl-3,5,6-triphenylpyrazine [ACD/IUPAC Name]
2-Benzyl-3,5,6-triphénylpyrazine [French] [ACD/IUPAC Name]
Pyrazine, 2,3,5-triphenyl-6-(phenylmethyl)- [ACD/Index Name]
54964-40-8 [RN]
AC1MVE8D
AGN-PC-0KYX5H
MCULE-7454086378
MolPort-002-800-137
Oprea1_332360

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

AE-477/13519085 [DBID]
ZINC04127686 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 528.1±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 77.3±3.0 kJ/mol
    Flash Point: 201.7±21.7 °C
    Index of Refraction: 1.634
    Molar Refractivity: 125.5±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 7.68
    ACD/LogD (pH 5.5): 7.09
    ACD/BCF (pH 5.5): 143588.53
    ACD/KOC (pH 5.5): 171018.55
    ACD/LogD (pH 7.4): 7.09
    ACD/BCF (pH 7.4): 143589.16
    ACD/KOC (pH 7.4): 171019.30
    Polar Surface Area: 26 Å2
    Polarizability: 49.8±0.5 10-24cm3
    Surface Tension: 48.5±3.0 dyne/cm
    Molar Volume: 351.1±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) =  7.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  587.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  253.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.94E-013  (Modified Grain method)
    Subcooled liquid VP: 1.53E-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):  0.001262
       log Kow used: 7.49 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00015895 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.18E-010  atm-m3/mole
   Group Method:   7.73E-014  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.053E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.49  (KowWin est)
  Log Kaw used:  -8.317  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.807
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1249
   Biowin2 (Non-Linear Model)     :   0.9941
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3317  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2238  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3648
   Biowin6 (MITI Non-Linear Model):   0.0012
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3216
 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):  2.04E-008 Pa (1.53E-010 mm Hg)
  Log Koa (Koawin est  ): 15.807
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  147 
       Octanol/air (Koa) model:  1.57E+003 
   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 =  16.5453 E-12 cm3/molecule-sec
      Half-Life =     0.646 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.758 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    :  6.875E+007
      Log Koc:  7.837 

 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 = 4.142 (BCF = 1.388e+004)
       log Kow used: 7.49 (estimated)

 Volatilization from Water:
    Henry LC:  1.18E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.905E+006  hours   (4.127E+005 days)
    Half-Life from Model Lake : 1.081E+008  hours   (4.502E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              93.97  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.20  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       0.112           15.5         1000       
   Water     1.84            900          1000       
   Soil      33.6            1.8e+003     1000       
   Sediment  64.5            8.1e+003     0          
     Persistence Time: 3.44e+003 hr

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