ChemSpider 2D Image | MFCD03285949 | C28H31N5O

MFCD03285949

  • Molecular FormulaC28H31N5O
  • Average mass453.579 Da
  • Monoisotopic mass453.252869 Da
  • ChemSpider ID856209

More details:

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

1-{4-[2-(4-Methylphenoxy)ethyl]-1-piperazinyl}-3-propylpyrido[1,2-a]benzimidazol-4-carbonitril [German] [ACD/IUPAC Name]
1-{4-[2-(4-Methylphenoxy)ethyl]-1-piperazinyl}-3-propylpyrido[1,2-a]benzimidazole-4-carbonitrile [ACD/IUPAC Name]
1-{4-[2-(4-Méthylphénoxy)éthyl]-1-pipérazinyl}-3-propylpyrido[1,2-a]benzimidazole-4-carbonitrile [French] [ACD/IUPAC Name]
1-{4-[2-(4-methylphenoxy)ethyl]piperazin-1-yl}-3-propylpyrido[1,2-a]benzimidazole-4-carbonitrile
MFCD03285949
Pyrido[1,2-a]benzimidazole-4-carbonitrile, 1-[4-[2-(4-methylphenoxy)ethyl]-1-piperazinyl]-3-propyl- [ACD/Index Name]
1-[4-[2-(4-methylphenoxy)ethyl]piperazin-1-yl]-3-propylpyrido[1,2-a]benzimidazole-4-carbonitrile
13-{4-[2-(4-methylphenoxy)ethyl]piperazin-1-yl}-11-propyl-1,8-diazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8,10,12-hexaene-10-carbonitrile
385395-36-8 [RN]
3-propyl-1-(4-(2-(p-tolyloxy)ethyl)piperazin-1-yl)benzo[4,5]imidazo[1,2-a]pyridine-4-carbonitrile
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    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: 1.641
    Molar Refractivity: 136.7±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 1
    ACD/LogP: 6.09
    ACD/LogD (pH 5.5): 2.68
    ACD/BCF (pH 5.5): 16.93
    ACD/KOC (pH 5.5): 54.47
    ACD/LogD (pH 7.4): 4.85
    ACD/BCF (pH 7.4): 2489.31
    ACD/KOC (pH 7.4): 8009.76
    Polar Surface Area: 57 Å2
    Polarizability: 54.2±0.5 10-24cm3
    Surface Tension: 47.5±7.0 dyne/cm
    Molar Volume: 378.9±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) =  6.70

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  652.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  283.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.1E-015  (Modified Grain method)
    Subcooled liquid VP: 3.02E-012 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):  0.001158
       log Kow used: 6.70 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.012239 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 :   1.21E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.113E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.70  (KowWin est)
  Log Kaw used:  -16.306  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.006
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6693
   Biowin2 (Non-Linear Model)     :   0.5420
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3970  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.4922  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2528
   Biowin6 (MITI Non-Linear Model):   0.0008
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.9697
 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):  4.03E-010 Pa (3.02E-012 mm Hg)
  Log Koa (Koawin est  ): 23.006
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.45E+003 
       Octanol/air (Koa) model:  2.49E+010 
   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 = 197.1225 E-12 cm3/molecule-sec
      Half-Life =     0.054 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.651 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    :  3.447E+006
      Log Koc:  6.537 

 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 = 4.457 (BCF = 2.865e+004)
       log Kow used: 6.70 (estimated)

 Volatilization from Water:
    Henry LC:  1.21E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.031E+015  hours   (4.294E+013 days)
    Half-Life from Model Lake : 1.124E+016  hours   (4.684E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              93.66  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.88  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       6.88e-007       1.3          1000       
   Water     0.728           4.32e+003    1000       
   Soil      54.5            8.64e+003    1000       
   Sediment  44.8            3.89e+004    0          
     Persistence Time: 1.45e+004 hr

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