ChemSpider 2D Image | N-Cyclohexyl-4-oxo-4-[4-(2-pyridinyl)-1-piperazinyl]butanamide | C19H28N4O2

N-Cyclohexyl-4-oxo-4-[4-(2-pyridinyl)-1-piperazinyl]butanamide

  • Molecular FormulaC19H28N4O2
  • Average mass344.451 Da
  • Monoisotopic mass344.221222 Da
  • ChemSpider ID3511248

More details:

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

1-Piperazinebutanamide, N-cyclohexyl-γ-oxo-4-(2-pyridinyl)- [ACD/Index Name]
N-Cyclohexyl-4-oxo-4-[4-(2-pyridinyl)-1-piperazinyl]butanamid [German] [ACD/IUPAC Name]
N-Cyclohexyl-4-oxo-4-[4-(2-pyridinyl)-1-piperazinyl]butanamide [ACD/IUPAC Name]
N-Cyclohexyl-4-oxo-4-[4-(2-pyridinyl)-1-pipérazinyl]butanamide [French] [ACD/IUPAC Name]
756487-17-9 [RN]
N-cyclohexyl-4-oxo-4-(4-pyridin-2-ylpiperazin-1-yl)butanamide
N-Cyclohexyl-4-oxo-4-(4-pyridin-2-yl-piperazin-1-yl)-butyramide
N-cyclohexyl-4-oxo-4-[4-(pyridin-2-yl)piperazin-1-yl]butanamide

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 622.3±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 92.2±3.0 kJ/mol
    Flash Point: 330.1±31.5 °C
    Index of Refraction: 1.584
    Molar Refractivity: 96.9±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 1.11
    ACD/LogD (pH 5.5): -0.96
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): 0.33
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 11.57
    Polar Surface Area: 66 Å2
    Polarizability: 38.4±0.5 10-24cm3
    Surface Tension: 55.6±5.0 dyne/cm
    Molar Volume: 289.5±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) =  1.92

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  532.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  227.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.72E-011  (Modified Grain method)
    Subcooled liquid VP: 4.08E-009 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):  154.2
       log Kow used: 1.92 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.13E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.995E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.92  (KowWin est)
  Log Kaw used:  -14.601  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.521
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6440
   Biowin2 (Non-Linear Model)     :   0.4107
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8606  (months      )
   Biowin4 (Primary Survey Model) :   3.4549  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1440
   Biowin6 (MITI Non-Linear Model):   0.0264
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.1039
 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):  5.44E-007 Pa (4.08E-009 mm Hg)
  Log Koa (Koawin est  ): 16.521
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.51 
       Octanol/air (Koa) model:  8.15E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.995 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 103.6611 E-12 cm3/molecule-sec
      Half-Life =     0.103 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.238 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2529
      Log Koc:  3.403 

 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 = 0.776 (BCF = 5.976)
       log Kow used: 1.92 (estimated)

 Volatilization from Water:
    Henry LC:  6.13E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.773E+013  hours   (7.386E+011 days)
    Half-Life from Model Lake : 1.934E+014  hours   (8.057E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               2.18  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.08  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       1.51e-007       2.48         1000       
   Water     24.9            1.44e+003    1000       
   Soil      75              2.88e+003    1000       
   Sediment  0.0899          1.3e+004     0          
     Persistence Time: 1.82e+003 hr

    Click to predict properties on the Chemicalize site


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