ChemSpider 2D Image | 3-Phenyl-1-[(3-pyridinylmethyl)amino]pyrido[1,2-a]benzimidazole-4-carbonitrile | C24H17N5

3-Phenyl-1-[(3-pyridinylmethyl)amino]pyrido[1,2-a]benzimidazole-4-carbonitrile

  • Molecular FormulaC24H17N5
  • Average mass375.425 Da
  • Monoisotopic mass375.148407 Da
  • ChemSpider ID1177807

More details:

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

3-Phenyl-1-[(3-pyridinylmethyl)amino]pyrido[1,2-a]benzimidazol-4-carbonitril [German] [ACD/IUPAC Name]
3-Phenyl-1-[(3-pyridinylmethyl)amino]pyrido[1,2-a]benzimidazole-4-carbonitrile [ACD/IUPAC Name]
3-Phényl-1-[(3-pyridinylméthyl)amino]pyrido[1,2-a]benzimidazole-4-carbonitrile [French] [ACD/IUPAC Name]
3-phenyl-1-[(pyridin-3-ylmethyl)amino]pyrido[1,2-a]benzimidazole-4-carbonitrile
Pyrido[1,2-a]benzimidazole-4-carbonitrile, 3-phenyl-1-[(3-pyridinylmethyl)amino]- [ACD/Index Name]
3-phenyl-1-(pyridin-3-ylmethylamino)pyrido[1,2-a]benzimidazole-4-carbonitrile
3-Phenyl-1-[(pyridin-3-ylmethyl)-amino]-benzo[4,5]imidazo[1,2-a]pyridine-4-carbonitrile
443332-58-9 [RN]

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

ZINC01307961 [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: 1.703
    Molar Refractivity: 115.4±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.52
    ACD/LogD (pH 5.5): 3.81
    ACD/BCF (pH 5.5): 435.24
    ACD/KOC (pH 5.5): 2517.80
    ACD/LogD (pH 7.4): 3.91
    ACD/BCF (pH 7.4): 550.44
    ACD/KOC (pH 7.4): 3184.19
    Polar Surface Area: 66 Å2
    Polarizability: 45.8±0.5 10-24cm3
    Surface Tension: 54.0±7.0 dyne/cm
    Molar Volume: 297.9±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) =  5.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  626.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  271.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.98E-014  (Modified Grain method)
    Subcooled liquid VP: 1.54E-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):  0.1109
       log Kow used: 5.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.46395 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.34E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.327E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.29  (KowWin est)
  Log Kaw used:  -17.261  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.551
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6156
   Biowin2 (Non-Linear Model)     :   0.6400
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9600  (months      )
   Biowin4 (Primary Survey Model) :   3.1186  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4650
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0742
 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):  2.05E-009 Pa (1.54E-011 mm Hg)
  Log Koa (Koawin est  ): 22.551
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.46E+003 
       Octanol/air (Koa) model:  8.73E+009 
   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 =  19.7062 E-12 cm3/molecule-sec
      Half-Life =     0.543 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.513 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    :  2.759E+006
      Log Koc:  6.441 

 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 = 3.373 (BCF = 2361)
       log Kow used: 5.29 (estimated)

 Volatilization from Water:
    Henry LC:  1.34E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.466E+015  hours   (3.528E+014 days)
    Half-Life from Model Lake : 9.236E+016  hours   (3.848E+015 days)

 Removal In Wastewater Treatment:
    Total removal:              84.99  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    84.26  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       5.15e-008       13           1000       
   Water     4.94            1.44e+003    1000       
   Soil      67.1            2.88e+003    1000       
   Sediment  27.9            1.3e+004     0          
     Persistence Time: 3.92e+003 hr

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