ChemSpider 2D Image | N-(4-sec-Butylphenyl)-4-(2-pyridinyl)-1-piperazinecarboxamide | C20H26N4O

N-(4-sec-Butylphenyl)-4-(2-pyridinyl)-1-piperazinecarboxamide

  • Molecular FormulaC20H26N4O
  • Average mass338.447 Da
  • Monoisotopic mass338.210663 Da
  • ChemSpider ID4973049

More details:

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

1-Piperazinecarboxamide, N-[4-(1-methylpropyl)phenyl]-4-(2-pyridinyl)- [ACD/Index Name]
N-(4-sec-Butylphenyl)-4-(2-pyridinyl)-1-piperazincarboxamid [German] [ACD/IUPAC Name]
N-(4-sec-Butylphenyl)-4-(2-pyridinyl)-1-piperazinecarboxamide [ACD/IUPAC Name]
N-(4-sec-Butylphényl)-4-(2-pyridinyl)-1-pipérazinecarboxamide [French] [ACD/IUPAC Name]
N-(4-sec-Butylphenyl)-4-(pyridin-2-yl)piperazine-1-carboxamide
4-(PYRIDIN-2-YL)-N-[4-(SEC-BUTYL)PHENYL]PIPERAZINE-1-CARBOXAMIDE
4-Pyridin-2-yl-piperazine-1-carboxylic acid (4-sec-butyl-phenyl)-amide
893210-34-9 [RN]
MFCD06111121
N-(4-butan-2-ylphenyl)-4-pyridin-2-ylpiperazine-1-carboxamide
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.2±0.1 g/cm3
    Boiling Point: 553.2±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 83.4±3.0 kJ/mol
    Flash Point: 288.4±30.1 °C
    Index of Refraction: 1.608
    Molar Refractivity: 100.7±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.06
    ACD/LogD (pH 5.5): 0.88
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 6.09
    ACD/LogD (pH 7.4): 2.22
    ACD/BCF (pH 7.4): 16.32
    ACD/KOC (pH 7.4): 132.33
    Polar Surface Area: 48 Å2
    Polarizability: 39.9±0.5 10-24cm3
    Surface Tension: 53.2±3.0 dyne/cm
    Molar Volume: 291.2±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) =  4.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  489.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  207.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.76E-010  (Modified Grain method)
    Subcooled liquid VP: 4.99E-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):  1.041
       log Kow used: 4.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  30.354 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.23E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.464E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.50  (KowWin est)
  Log Kaw used:  -13.040  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.540
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2813
   Biowin2 (Non-Linear Model)     :   0.0062
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9074  (months      )
   Biowin4 (Primary Survey Model) :   2.9842  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2280
   Biowin6 (MITI Non-Linear Model):   0.0027
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0557
 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):  6.65E-006 Pa (4.99E-008 mm Hg)
  Log Koa (Koawin est  ): 17.540
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.451 
       Octanol/air (Koa) model:  8.51E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.942 
       Mackay model           :  0.973 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 114.8013 E-12 cm3/molecule-sec
      Half-Life =     0.093 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.118 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.958 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.905E+004
      Log Koc:  4.898 

 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 = 2.766 (BCF = 583.2)
       log Kow used: 4.50 (estimated)

 Volatilization from Water:
    Henry LC:  2.23E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  4.83E+011  hours   (2.013E+010 days)
    Half-Life from Model Lake : 5.269E+012  hours   (2.196E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              56.03  percent
    Total biodegradation:        0.52  percent
    Total sludge adsorption:    55.51  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       2.49e-007       2.24         1000       
   Water     7.68            1.44e+003    1000       
   Soil      84.7            2.88e+003    1000       
   Sediment  7.58            1.3e+004     0          
     Persistence Time: 3.09e+003 hr

    Click to predict properties on the Chemicalize site


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