ChemSpider 2D Image | 1-Isobutyl-3-(1-piperazinyl)-6,7-dihydro-5H-cyclopenta[c]pyridine-4-carbonitrile | C17H24N4

1-Isobutyl-3-(1-piperazinyl)-6,7-dihydro-5H-cyclopenta[c]pyridine-4-carbonitrile

  • Molecular FormulaC17H24N4
  • Average mass284.399 Da
  • Monoisotopic mass284.200104 Da
  • ChemSpider ID826894

More details:

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

1-Isobutyl-3-(1-piperazinyl)-6,7-dihydro-5H-cyclopenta[c]pyridin-4-carbonitril [German] [ACD/IUPAC Name]
1-Isobutyl-3-(1-piperazinyl)-6,7-dihydro-5H-cyclopenta[c]pyridine-4-carbonitrile [ACD/IUPAC Name]
1-Isobutyl-3-(1-pipérazinyl)-6,7-dihydro-5H-cyclopenta[c]pyridine-4-carbonitrile [French] [ACD/IUPAC Name]
5H-Cyclopenta[c]pyridine-4-carbonitrile, 6,7-dihydro-1-(2-methylpropyl)-3-(1-piperazinyl)- [ACD/Index Name]
1-(2-methylpropyl)-3-(piperazin-1-yl)-6,7-dihydro-5H-cyclopenta[c]pyridine-4-carbonitrile
1-(2-methylpropyl)-3-piperazin-1-yl-6,7-dihydro-5H-cyclopenta[c]pyridine-4-carbonitrile
1-Isobutyl-3-(piperazin-1-yl)-6,7-dihydro-5H-cyclopenta[c]pyridine-4-carbonitrile
799803-14-8 [RN]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.1±0.1 g/cm3
    Boiling Point: 484.3±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 75.0±3.0 kJ/mol
    Flash Point: 246.7±28.7 °C
    Index of Refraction: 1.586
    Molar Refractivity: 83.5±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.96
    ACD/LogD (pH 5.5): 0.43
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 2.73
    ACD/LogD (pH 7.4): 2.13
    ACD/BCF (pH 7.4): 14.88
    ACD/KOC (pH 7.4): 134.52
    Polar Surface Area: 52 Å2
    Polarizability: 33.1±0.5 10-24cm3
    Surface Tension: 54.5±5.0 dyne/cm
    Molar Volume: 248.7±5.0 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) =  3.97

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  417.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  173.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.12E-008  (Modified Grain method)
    Subcooled liquid VP: 3.18E-006 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):  34.37
       log Kow used: 3.97 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9775.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.64E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.930E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.97  (KowWin est)
  Log Kaw used:  -10.967  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.937
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8772
   Biowin2 (Non-Linear Model)     :   0.9305
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8192  (months      )
   Biowin4 (Primary Survey Model) :   2.9032  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2657
   Biowin6 (MITI Non-Linear Model):   0.0019
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7108
 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):  0.000424 Pa (3.18E-006 mm Hg)
  Log Koa (Koawin est  ): 14.937
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00708 
       Octanol/air (Koa) model:  212 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.204 
       Mackay model           :  0.361 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 148.9191 E-12 cm3/molecule-sec
      Half-Life =     0.072 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.862 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.282 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.128E+004
      Log Koc:  4.052 

 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 = 2.353 (BCF = 225.5)
       log Kow used: 3.97 (estimated)

 Volatilization from Water:
    Henry LC:  2.64E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  3.74E+009  hours   (1.558E+008 days)
    Half-Life from Model Lake :  4.08E+010  hours   (1.7E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              28.71  percent
    Total biodegradation:        0.31  percent
    Total sludge adsorption:    28.40  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       1.64e-006       1.72         1000       
   Water     8.53            1.44e+003    1000       
   Soil      89.1            2.88e+003    1000       
   Sediment  2.38            1.3e+004     0          
     Persistence Time: 2.92e+003 hr

    Click to predict properties on the Chemicalize site


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