ChemSpider 2D Image | MFCD01038392 | C22H18N4O

MFCD01038392

  • Molecular FormulaC22H18N4O
  • Average mass354.405 Da
  • Monoisotopic mass354.148071 Da
  • ChemSpider ID856205

More details:

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

1-(4-MORPHOLINYL)-3-PHENYLPYRIDO(1,2-A)BENZIMIDAZOLE-4-CARBONITRILE
1-(4-Morpholinyl)-3-phenylpyrido[1,2-a]benzimidazol-4-carbonitril [German] [ACD/IUPAC Name]
1-(4-Morpholinyl)-3-phenylpyrido[1,2-a]benzimidazole-4-carbonitrile [ACD/IUPAC Name]
1-(4-Morpholinyl)-3-phénylpyrido[1,2-a]benzimidazole-4-carbonitrile [French] [ACD/IUPAC Name]
1-(Morpholin-4-yl)-3-phenylpyrido[1,2-a]benzimidazole-4-carbonitrile
1-Morpholin-4-yl-3-phenyl-benzo[4,5]imidazo[1,2-a]pyridine-4-carbonitrile
MFCD01038392
Pyrido[1,2-a]benzimidazole-4-carbonitrile, 1-(4-morpholinyl)-3-phenyl- [ACD/Index Name]
1-morpholin-4-yl-3-phenylpyrido[1,2-a]benzimidazole-4-carbonitrile
331761-51-4 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 00588816 [DBID]
ZINC00638340 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.698
    Molar Refractivity: 105.5±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.43
    ACD/LogD (pH 5.5): 2.98
    ACD/BCF (pH 5.5): 72.33
    ACD/KOC (pH 5.5): 458.42
    ACD/LogD (pH 7.4): 3.70
    ACD/BCF (pH 7.4): 378.56
    ACD/KOC (pH 7.4): 2399.27
    Polar Surface Area: 54 Å2
    Polarizability: 41.8±0.5 10-24cm3
    Surface Tension: 54.7±7.0 dyne/cm
    Molar Volume: 273.6±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) =  4.68

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  586.38  (Adapted Stein & Brown method)
    Melting Pt (deg C):  252.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.5E-013  (Modified Grain method)
    Subcooled liquid VP: 1.67E-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):  0.02473
       log Kow used: 4.68 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.2235 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.78E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.037E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.68  (KowWin est)
  Log Kaw used:  -14.138  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.818
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4613
   Biowin2 (Non-Linear Model)     :   0.2256
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0921  (months      )
   Biowin4 (Primary Survey Model) :   2.9784  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1929
   Biowin6 (MITI Non-Linear Model):   0.0019
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7122
 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):  2.23E-008 Pa (1.67E-010 mm Hg)
  Log Koa (Koawin est  ): 18.818
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  135 
       Octanol/air (Koa) model:  1.61E+006 
   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 =  91.4106 E-12 cm3/molecule-sec
      Half-Life =     0.117 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.404 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    :  3.385E+004
      Log Koc:  4.530 

 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 = 2.904 (BCF = 801.8)
       log Kow used: 4.68 (estimated)

 Volatilization from Water:
    Henry LC:  1.78E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.192E+012  hours   (2.58E+011 days)
    Half-Life from Model Lake : 6.755E+013  hours   (2.815E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              65.05  percent
    Total biodegradation:        0.59  percent
    Total sludge adsorption:    64.46  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       6.91e-006       2.81         1000       
   Water     7.23            1.44e+003    1000       
   Soil      82              2.88e+003    1000       
   Sediment  10.8            1.3e+004     0          
     Persistence Time: 3.2e+003 hr

    Click to predict properties on the Chemicalize site


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