ChemSpider 2D Image | 3-Methyl-1-{4-[2-(1-naphthyloxy)ethyl]-1-piperazinyl}pyrido[1,2-a]benzimidazole-4-carbonitrile | C29H27N5O

3-Methyl-1-{4-[2-(1-naphthyloxy)ethyl]-1-piperazinyl}pyrido[1,2-a]benzimidazole-4-carbonitrile

  • Molecular FormulaC29H27N5O
  • Average mass461.558 Da
  • Monoisotopic mass461.221558 Da
  • ChemSpider ID3112649

More details:

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

3-Methyl-1-{4-[2-(1-naphthyloxy)ethyl]-1-piperazinyl}pyrido[1,2-a]benzimidazol-4-carbonitril [German] [ACD/IUPAC Name]
3-Methyl-1-{4-[2-(1-naphthyloxy)ethyl]-1-piperazinyl}pyrido[1,2-a]benzimidazole-4-carbonitrile [ACD/IUPAC Name]
3-Methyl-1-{4-[2-(1-naphthyloxy)ethyl]piperazin-1-yl}pyrido[1,2-a]benzimidazole-4-carbonitrile
3-Méthyl-1-{4-[2-(1-naphtyloxy)éthyl]-1-pipérazinyl}pyrido[1,2-a]benzimidazole-4-carbonitrile [French] [ACD/IUPAC Name]
Pyrido[1,2-a]benzimidazole-4-carbonitrile, 3-methyl-1-[4-[2-(1-naphthalenyloxy)ethyl]-1-piperazinyl]- [ACD/Index Name]
2-methyl-4-[4-(2-naphthyloxyethyl)piperazinyl]-5-hydropyridino[1,2-a]benzimidazolecarbonitrile
3-methyl-1-[4-(2-naphthalen-1-yloxyethyl)piperazin-1-yl]pyrido[1,2-a]benzimidazole-4-carbonitrile
3-Methyl-1-{4-[2-(naphthalen-1-yloxy)-ethyl]-piperazin-1-yl}-benzo[4,5]imidazo[1,2-a]pyridine-4-carbonitrile
3-methyl-1-{4-[2-(naphthalen-1-yloxy)ethyl]piperazin-1-yl}pyrido[1,2-a]benzimidazole-4-carbonitrile
683793-45-5 [RN]

    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: 1.681
    Molar Refractivity: 138.9±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 5.80
    ACD/LogD (pH 5.5): 2.91
    ACD/BCF (pH 5.5): 26.85
    ACD/KOC (pH 5.5): 81.36
    ACD/LogD (pH 7.4): 4.98
    ACD/BCF (pH 7.4): 3132.46
    ACD/KOC (pH 7.4): 9493.28
    Polar Surface Area: 57 Å2
    Polarizability: 55.1±0.5 10-24cm3
    Surface Tension: 52.0±7.0 dyne/cm
    Molar Volume: 367.3±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) =  6.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  688.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  300.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.76E-016  (Modified Grain method)
    Subcooled liquid VP: 3.31E-013 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):  0.002066
       log Kow used: 6.34 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0087714 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.09E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.113E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.34  (KowWin est)
  Log Kaw used:  -17.604  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.944
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6109
   Biowin2 (Non-Linear Model)     :   0.3724
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4542  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.5492  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2460
   Biowin6 (MITI Non-Linear Model):   0.0006
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.0806
 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):  4.41E-011 Pa (3.31E-013 mm Hg)
  Log Koa (Koawin est  ): 23.944
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.8E+004 
       Octanol/air (Koa) model:  2.16E+011 
   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 = 346.2816 E-12 cm3/molecule-sec
      Half-Life =     0.031 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    22.239 Min
   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    :  6.77E+006
      Log Koc:  6.831 

 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 = 4.185 (BCF = 1.531e+004)
       log Kow used: 6.34 (estimated)

 Volatilization from Water:
    Henry LC:  6.09E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.065E+016  hours   (8.606E+014 days)
    Half-Life from Model Lake : 2.253E+017  hours   (9.388E+015 days)

 Removal In Wastewater Treatment:
    Total removal:              93.17  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.39  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       3.64e-007       0.741        1000       
   Water     0.896           4.32e+003    1000       
   Soil      56.7            8.64e+003    1000       
   Sediment  42.4            3.89e+004    0          
     Persistence Time: 1.39e+004 hr

    Click to predict properties on the Chemicalize site


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