ChemSpider 2D Image | N-[2-(4-Benzyl-1-piperazinyl)-2-oxoethyl]cyclohexanecarboxamide | C20H29N3O2

N-[2-(4-Benzyl-1-piperazinyl)-2-oxoethyl]cyclohexanecarboxamide

  • Molecular FormulaC20H29N3O2
  • Average mass343.463 Da
  • Monoisotopic mass343.225983 Da
  • ChemSpider ID1252931

More details:

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

Cyclohexanecarboxamide, N-[2-oxo-2-[4-(phenylmethyl)-1-piperazinyl]ethyl]- [ACD/Index Name]
N-[2-(4-Benzyl-1-piperazinyl)-2-oxoethyl]cyclohexancarboxamid [German] [ACD/IUPAC Name]
N-[2-(4-Benzyl-1-piperazinyl)-2-oxoethyl]cyclohexanecarboxamide [ACD/IUPAC Name]
N-[2-(4-Benzyl-1-pipérazinyl)-2-oxoéthyl]cyclohexanecarboxamide [French] [ACD/IUPAC Name]
433262-34-1 [RN]
N-(2-(4-benzylpiperazin-1-yl)-2-oxoethyl)cyclohexanecarboxamide
N-[2-(4-benzyl-1-piperazinyl)-2-oxoethyl]cyclohexanecarboxamide (non-preferred name)
N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]cyclohexanecarboxamide

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

Density: 1.1±0.1 g/cm3
Boiling Point: 567.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 85.2±3.0 kJ/mol
Flash Point: 297.2±30.1 °C
Index of Refraction: 1.566
Molar Refractivity: 97.7±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.48
ACD/LogD (pH 5.5): 1.67
ACD/BCF (pH 5.5): 8.88
ACD/KOC (pH 5.5): 130.62
ACD/LogD (pH 7.4): 2.03
ACD/BCF (pH 7.4): 20.35
ACD/KOC (pH 7.4): 299.38
Polar Surface Area: 53 Å2
Polarizability: 38.7±0.5 10-24cm3
Surface Tension: 49.5±3.0 dyne/cm
Molar Volume: 299.6±3.0 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) =  2.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  527.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  225.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.01E-011  (Modified Grain method)
    Subcooled liquid VP: 5.62E-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):  81.51
       log Kow used: 2.25 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  36717 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.42E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.223E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.25  (KowWin est)
  Log Kaw used:  -12.005  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.255
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9272
   Biowin2 (Non-Linear Model)     :   0.9565
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0989  (months      )
   Biowin4 (Primary Survey Model) :   3.4799  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0835
   Biowin6 (MITI Non-Linear Model):   0.0278
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.6555
 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):  7.49E-007 Pa (5.62E-009 mm Hg)
  Log Koa (Koawin est  ): 14.255
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4 
       Octanol/air (Koa) model:  44.2 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.993 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 149.0929 E-12 cm3/molecule-sec
      Half-Life =     0.072 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.861 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.67E+004
      Log Koc:  4.754 

 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 = 1.031 (BCF = 10.75)
       log Kow used: 2.25 (estimated)

 Volatilization from Water:
    Henry LC:  2.42E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.484E+010  hours   (1.868E+009 days)
    Half-Life from Model Lake : 4.891E+011  hours   (2.038E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               2.55  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.46  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-005       1.72         1000       
   Water     18.3            1.44e+003    1000       
   Soil      81.6            2.88e+003    1000       
   Sediment  0.102           1.3e+004     0          
     Persistence Time: 2.14e+003 hr

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