ChemSpider 2D Image | MFCD00656699 | C23H27N5

MFCD00656699

  • Molecular FormulaC23H27N5
  • Average mass373.494 Da
  • Monoisotopic mass373.226654 Da
  • ChemSpider ID853291

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

1-(4-Cyclohexyl-1-piperazinyl)-3-methylpyrido[1,2-a]benzimidazol-4-carbonitril [German] [ACD/IUPAC Name]
1-(4-Cyclohexyl-1-piperazinyl)-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile [ACD/IUPAC Name]
1-(4-Cyclohexyl-1-pipérazinyl)-3-méthylpyrido[1,2-a]benzimidazole-4-carbonitrile [French] [ACD/IUPAC Name]
MFCD00656699
Pyrido[1,2-a]benzimidazole-4-carbonitrile, 1-(4-cyclohexyl-1-piperazinyl)-3-methyl- [ACD/Index Name]
1-(4-cyclohexylpiperazin-1-yl)-3-methylbenzo[4,5]imidazo[1,2-a]pyridine-4-carbonitrile
1-(4-Cyclohexyl-piperazin-1-yl)-3-methyl-benzo[4,5]imidazo[1,2-a]pyridine-4-carbonitrile
1-(4-cyclohexylpiperazin-1-yl)-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile
13-(4-cyclohexylpiperazin-1-yl)-11-methyl-1,8-diazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8,10,12-hexaene-10-carbonitrile
13-(4-cyclohexylpiperazin-1-yl)-11-methyl-1,8-diazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8,10,12-hexaene-10-carbonitrile
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 00312717 [DBID]
ChemDiv1_021717 [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: 1.693
    Molar Refractivity: 112.5±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 4.82
    ACD/LogD (pH 5.5): 1.08
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 3.40
    ACD/LogD (pH 7.4): 3.74
    ACD/BCF (pH 7.4): 316.03
    ACD/KOC (pH 7.4): 1570.19
    Polar Surface Area: 48 Å2
    Polarizability: 44.6±0.5 10-24cm3
    Surface Tension: 52.8±7.0 dyne/cm
    Molar Volume: 293.1±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) =  5.71

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  573.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  246.86  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.42E-012  (Modified Grain method)
    Subcooled liquid VP: 3.64E-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):  0.02571
       log Kow used: 5.71 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.2765 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 :   1.97E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.714E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.71  (KowWin est)
  Log Kaw used:  -14.094  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.804
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5209
   Biowin2 (Non-Linear Model)     :   0.1795
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7069  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.5991  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2245
   Biowin6 (MITI Non-Linear Model):   0.0011
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.2032
 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):  4.85E-008 Pa (3.64E-010 mm Hg)
  Log Koa (Koawin est  ): 19.804
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  61.8 
       Octanol/air (Koa) model:  1.56E+007 
   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 = 165.8681 E-12 cm3/molecule-sec
      Half-Life =     0.064 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.774 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    :  8.567E+004
      Log Koc:  4.933 

 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 = 3.693 (BCF = 4931)
       log Kow used: 5.71 (estimated)

 Volatilization from Water:
    Henry LC:  1.97E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.744E+012  hours   (2.393E+011 days)
    Half-Life from Model Lake : 6.266E+013  hours   (2.611E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              90.42  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    89.66  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       9.13e-007       1.55         1000       
   Water     1.6             4.32e+003    1000       
   Soil      66              8.64e+003    1000       
   Sediment  32.4            3.89e+004    0          
     Persistence Time: 1.19e+004 hr

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