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Search term: MF = 'C_{26}H_{20}N_{4}'
ChemSpider 2D Image | MFCD01038420 | C26H20N4

MFCD01038420

  • Molecular FormulaC26H20N4
  • Average mass388.464 Da
  • Monoisotopic mass388.168793 Da
  • ChemSpider ID2149010

More details:

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

1-ANILINO-2-BENZYL-3-METHYLPYRIDO(1,2-A)BENZIMIDAZOLE-4-CARBONITRILE
1-Anilino-2-benzyl-3-methylpyrido[1,2-a]benzimidazol-4-carbonitril [German] [ACD/IUPAC Name]
1-Anilino-2-benzyl-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile [ACD/IUPAC Name]
1-Anilino-2-benzyl-3-méthylpyrido[1,2-a]benzimidazole-4-carbonitrile [French] [ACD/IUPAC Name]
2-Benzyl-3-methyl-1-phenylamino-benzo[4,5]imidazo[1,2-a]pyridine-4-carbonitrile
MFCD01038420
Pyrido[1,2-a]benzimidazole-4-carbonitrile, 3-methyl-1-(phenylamino)-2-(phenylmethyl)- [ACD/Index Name]
2-benzyl-3-methyl-1-(phenylamino)pyrido[1,2-a]benzimidazole-4-carbonitrile
305332-68-7 [RN]

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

BAS 00588847 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.672
    Molar Refractivity: 121.4±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 5.73
    ACD/LogD (pH 5.5): 5.26
    ACD/BCF (pH 5.5): 5590.78
    ACD/KOC (pH 5.5): 16025.52
    ACD/LogD (pH 7.4): 5.32
    ACD/BCF (pH 7.4): 6518.99
    ACD/KOC (pH 7.4): 18686.16
    Polar Surface Area: 53 Å2
    Polarizability: 48.1±0.5 10-24cm3
    Surface Tension: 48.8±7.0 dyne/cm
    Molar Volume: 324.4±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) =  7.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  618.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  267.76  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.36E-014  (Modified Grain method)
    Subcooled liquid VP: 2.48E-011 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):  5.679e-005
       log Kow used: 7.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00020819 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.09E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.824E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.53  (KowWin est)
  Log Kaw used:  -13.777  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.307
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0014
   Biowin2 (Non-Linear Model)     :   0.9932
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0177  (months      )
   Biowin4 (Primary Survey Model) :   2.9864  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4288
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8350
 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):  3.31E-009 Pa (2.48E-011 mm Hg)
  Log Koa (Koawin est  ): 21.307
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  907 
       Octanol/air (Koa) model:  4.98E+008 
   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 = 191.8530 E-12 cm3/molecule-sec
      Half-Life =     0.056 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.669 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    :  1.015E+006
      Log Koc:  6.006 

 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 = 4.088 (BCF = 1.225e+004)
       log Kow used: 7.53 (estimated)

 Volatilization from Water:
    Henry LC:  4.09E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.821E+012  hours   (1.176E+011 days)
    Half-Life from Model Lake : 3.078E+013  hours   (1.282E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              93.98  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       5.97e-005       1.34         1000       
   Water     1.19            1.44e+003    1000       
   Soil      42.3            2.88e+003    1000       
   Sediment  56.5            1.3e+004     0          
     Persistence Time: 6.2e+003 hr

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