ChemSpider 2D Image | MFCD01829471 | C23H25N5

MFCD01829471

  • Molecular FormulaC23H25N5
  • Average mass371.478 Da
  • Monoisotopic mass371.210999 Da
  • ChemSpider ID856579

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

11-[4-(2-Methyl-2-propen-1-yl)-1-piperazinyl]-2,3-dihydro-1H-cyclopenta[4,5]pyrido[1,2-a]benzimidazol-4-carbonitril [German] [ACD/IUPAC Name]
11-[4-(2-Methyl-2-propen-1-yl)-1-piperazinyl]-2,3-dihydro-1H-cyclopenta[4,5]pyrido[1,2-a]benzimidazole-4-carbonitrile [ACD/IUPAC Name]
11-[4-(2-Méthyl-2-propén-1-yl)-1-pipérazinyl]-2,3-dihydro-1H-cyclopenta[4,5]pyrido[1,2-a]benzimidazole-4-carbonitrile [French] [ACD/IUPAC Name]
11-[4-(2-METHYL-2-PROPENYL)-1-PIPERAZINYL]-2,3-DIHYDRO-1H-CYCLOPENTA[4,5]PYRIDO[1,2-A]BENZIMIDAZOLE-4-CARBONITRILE
11-[4-(2-methylprop-2-en-1-yl)piperazin-1-yl]-2,3-dihydro-1H-cyclopenta[4,5]pyrido[1,2-a]benzimidazole-4-carbonitrile
1H-Cyclopenta[4,5]pyrido[1,2-a]benzimidazole-4-carbonitrile, 2,3-dihydro-11-[4-(2-methyl-2-propen-1-yl)-1-piperazinyl]- [ACD/Index Name]
MFCD01829471
11-(4-(2-methylallyl)piperazin-1-yl)-2,3-dihydro-1H-benzo[4,5]imidazo[1,2-a]cyclopenta[d]pyridine-4-carbonitrile
11-[4-(2-methylprop-2-enyl)piperazinyl]-1,2,3,10-tetrahydrobenzimidazolo[1,2-a]cyclopenta[2,1-d]pyridine-4-carbonitrile
16-[4-(2-methylprop-2-en-1-yl)piperazin-1-yl]-1,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2(7),3,5,8,10,15-hexaene-10-carbonitrile
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

EU-0079397 [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: 1.695
    Molar Refractivity: 112.3±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 4.73
    ACD/LogD (pH 5.5): 2.11
    ACD/BCF (pH 5.5): 6.92
    ACD/KOC (pH 5.5): 32.14
    ACD/LogD (pH 7.4): 3.97
    ACD/BCF (pH 7.4): 499.77
    ACD/KOC (pH 7.4): 2321.61
    Polar Surface Area: 48 Å2
    Polarizability: 44.5±0.5 10-24cm3
    Surface Tension: 51.5±7.0 dyne/cm
    Molar Volume: 292.2±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) =  5.75

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  569.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  245.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.88E-012  (Modified Grain method)
    Subcooled liquid VP: 4.58E-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):  0.02399
       log Kow used: 5.75 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.3142 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 :   1.44E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.831E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.75  (KowWin est)
  Log Kaw used:  -14.230  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.980
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5765
   Biowin2 (Non-Linear Model)     :   0.2862
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6365  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.5335  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4087
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.7396
 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):  6.11E-008 Pa (4.58E-010 mm Hg)
  Log Koa (Koawin est  ): 19.980
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  49.1 
       Octanol/air (Koa) model:  2.34E+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 = 209.6378 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.612 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   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    :  3.829E+005
      Log Koc:  5.583 

 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 = 3.731 (BCF = 5383)
       log Kow used: 5.75 (estimated)

 Volatilization from Water:
    Henry LC:  1.44E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.837E+012  hours   (3.265E+011 days)
    Half-Life from Model Lake : 8.549E+013  hours   (3.562E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              90.73  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    89.97  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       5.18e-007       1.16         1000       
   Water     1.54            4.32e+003    1000       
   Soil      65.2            8.64e+003    1000       
   Sediment  33.3            3.89e+004    0          
     Persistence Time: 1.21e+004 hr

    Click to predict properties on the Chemicalize site


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