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Search term: MF = 'C_{23}H_{29}N_{5}'
ChemSpider 2D Image | MFCD03665199 | C23H29N5

MFCD03665199

  • Molecular FormulaC23H29N5
  • Average mass375.510 Da
  • Monoisotopic mass375.242310 Da
  • ChemSpider ID1259717

More details:

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

3-Methyl-2-(3-methylbutyl)-1-(4-methyl-1-piperazinyl)pyrido[1,2-a]benzimidazol-4-carbonitril [German] [ACD/IUPAC Name]
3-Methyl-2-(3-methylbutyl)-1-(4-methyl-1-piperazinyl)pyrido[1,2-a]benzimidazole-4-carbonitrile [ACD/IUPAC Name]
3-Méthyl-2-(3-méthylbutyl)-1-(4-méthyl-1-pipérazinyl)pyrido[1,2-a]benzimidazole-4-carbonitrile [French] [ACD/IUPAC Name]
MFCD03665199
Pyrido[1,2-a]benzimidazole-4-carbonitrile, 3-methyl-2-(3-methylbutyl)-1-(4-methyl-1-piperazinyl)- [ACD/Index Name]
11-methyl-12-(3-methylbutyl)-13-(4-methylpiperazin-1-yl)-1,8-diazatricyclo[7.4.0.02,7]trideca-2,4,6,8,10,12-hexaene-10-carbonitrile
2-ISOPENTYL-3-ME-1-(4-ME-1-PIPERAZINYL)PYRIDO(1,2-A)BENZIMIDAZOLE-4-CARBONITRILE
2-isopentyl-3-methyl-1-(4-methylpiperazin-1-yl)benzo[4,5]imidazo[1,2-a]pyridine-4-carbonitrile
3-Methyl-2-(3-methyl-butyl)-1-(4-methyl-piperazin-1-yl)-benzo[4,5]imidazo[1,2-a]pyridine-4-carbonitrile
3-methyl-2-(3-methylbutyl)-1-(4-methylpiperazin-1-yl)pyrido[1,2-a]benzimidazole-4-carbonitrile
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

EU-0079685 [DBID]
UNM000000658201 [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: 1.637
    Molar Refractivity: 114.4±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 5.16
    ACD/LogD (pH 5.5): 1.52
    ACD/BCF (pH 5.5): 1.65
    ACD/KOC (pH 5.5): 7.20
    ACD/LogD (pH 7.4): 3.98
    ACD/BCF (pH 7.4): 479.54
    ACD/KOC (pH 7.4): 2092.93
    Polar Surface Area: 48 Å2
    Polarizability: 45.4±0.5 10-24cm3
    Surface Tension: 44.2±7.0 dyne/cm
    Molar Volume: 319.0±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) =  5.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  561.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  241.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.44E-012  (Modified Grain method)
    Subcooled liquid VP: 7.5E-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):  0.01794
       log Kow used: 5.87 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.85109 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 :   3.72E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.474E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.87  (KowWin est)
  Log Kaw used:  -13.818  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.688
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5746
   Biowin2 (Non-Linear Model)     :   0.2746
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6276  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.5277  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4055
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.0475
 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):  1E-007 Pa (7.5E-010 mm Hg)
  Log Koa (Koawin est  ): 19.688
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  30 
       Octanol/air (Koa) model:  1.2E+007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 154.8027 E-12 cm3/molecule-sec
      Half-Life =     0.069 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.829 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.141E+005
      Log Koc:  5.497 

 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 = 3.823 (BCF = 6649)
       log Kow used: 5.87 (estimated)

 Volatilization from Water:
    Henry LC:  3.72E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  3.05E+012  hours   (1.271E+011 days)
    Half-Life from Model Lake : 3.327E+013  hours   (1.386E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              91.51  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    90.75  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       7.71e-007       1.66         1000       
   Water     1.36            4.32e+003    1000       
   Soil      62.9            8.64e+003    1000       
   Sediment  35.8            3.89e+004    0          
     Persistence Time: 1.25e+004 hr

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