ChemSpider 2D Image | 1-Isobutyl-3-(4-isobutyryl-1-piperazinyl)-6,7-dihydro-5H-cyclopenta[c]pyridine-4-carbonitrile | C21H30N4O

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

  • Molecular FormulaC21H30N4O
  • Average mass354.489 Da
  • Monoisotopic mass354.241974 Da
  • ChemSpider ID575367

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

1-Isobutyl-3-(4-isobutyryl-1-piperazinyl)-6,7-dihydro-5H-cyclopenta[c]pyridin-4-carbonitril [German] [ACD/IUPAC Name]
1-Isobutyl-3-(4-isobutyryl-1-piperazinyl)-6,7-dihydro-5H-cyclopenta[c]pyridine-4-carbonitrile [ACD/IUPAC Name]
1-Isobutyl-3-(4-isobutyryl-1-pipérazinyl)-6,7-dihydro-5H-cyclopenta[c]pyridine-4-carbonitrile [French] [ACD/IUPAC Name]
5H-Cyclopenta[c]pyridine-4-carbonitrile, 6,7-dihydro-3-[4-(2-methyl-1-oxopropyl)-1-piperazinyl]-1-(2-methylpropyl)- [ACD/Index Name]
1-Isobutyl-3-(4-isobutyrylpiperazin-1-yl)-6,7-dihydro-5H-cyclopenta[c]pyridine-4-carbonitrile
3-[4-(2-methylpropanoyl)piperazin-1-yl]-1-(2-methylpropyl)-5H,6H,7H-cyclopenta[c]pyridine-4-carbonitrile
3-[4-(2-methylpropanoyl)piperazin-1-yl]-1-(2-methylpropyl)-6,7-dihydro-5H-cyclopenta[c]pyridine-4-carbonitrile
799787-43-2 [RN]
AC1LD5FL
AGN-PC-0JUJYJ
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MLS000077906 [DBID]
SMR000042123 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 562.2±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 84.5±3.0 kJ/mol
    Flash Point: 293.8±30.1 °C
    Index of Refraction: 1.574
    Molar Refractivity: 102.3±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.66
    ACD/LogD (pH 5.5): 3.50
    ACD/BCF (pH 5.5): 267.45
    ACD/KOC (pH 5.5): 1889.06
    ACD/LogD (pH 7.4): 3.51
    ACD/BCF (pH 7.4): 273.47
    ACD/KOC (pH 7.4): 1931.59
    Polar Surface Area: 60 Å2
    Polarizability: 40.6±0.5 10-24cm3
    Surface Tension: 53.3±5.0 dyne/cm
    Molar Volume: 309.8±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) =  4.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  480.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  203.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.08E-009  (Modified Grain method)
    Subcooled liquid VP: 8.33E-008 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):  0.4021
       log Kow used: 4.56 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  316.76 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.51E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.253E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.56  (KowWin est)
  Log Kaw used:  -13.209  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.769
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9001
   Biowin2 (Non-Linear Model)     :   0.9601
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5857  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9642  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4307
   Biowin6 (MITI Non-Linear Model):   0.0007
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7810
 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):  1.11E-005 Pa (8.33E-008 mm Hg)
  Log Koa (Koawin est  ): 17.769
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.27 
       Octanol/air (Koa) model:  1.44E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.907 
       Mackay model           :  0.956 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  91.4872 E-12 cm3/molecule-sec
      Half-Life =     0.117 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.403 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.931 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.624E+004
      Log Koc:  4.419 

 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 = 2.812 (BCF = 649.2)
       log Kow used: 4.56 (estimated)

 Volatilization from Water:
    Henry LC:  1.51E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:   7.3E+011  hours   (3.042E+010 days)
    Half-Life from Model Lake : 7.964E+012  hours   (3.318E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              59.15  percent
    Total biodegradation:        0.55  percent
    Total sludge adsorption:    58.60  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       3.63e-008       2.81         1000       
   Water     3.51            4.32e+003    1000       
   Soil      90.3            8.64e+003    1000       
   Sediment  6.18            3.89e+004    0          
     Persistence Time: 8.66e+003 hr

    Click to predict properties on the Chemicalize site


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