ChemSpider 2D Image | N-tert-butyl-2-(piperazin-1-yl)nicotinamide | C14H22N4O

N-tert-butyl-2-(piperazin-1-yl)nicotinamide

  • Molecular FormulaC14H22N4O
  • Average mass262.351 Da
  • Monoisotopic mass262.179352 Da
  • ChemSpider ID8191162

More details:

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

153473-72-4 [RN]
3-Pyridinecarboxamide, N-(1,1-dimethylethyl)-2-(1-piperazinyl)- [ACD/Index Name]
N-(2-Methyl-2-propanyl)-2-(1-piperazinyl)nicotinamid [German] [ACD/IUPAC Name]
N-(2-Methyl-2-propanyl)-2-(1-piperazinyl)nicotinamide [ACD/IUPAC Name]
N-(2-Méthyl-2-propanyl)-2-(1-pipérazinyl)nicotinamide [French] [ACD/IUPAC Name]
N-tert-butyl-2-(piperazin-1-yl)nicotinamide
N-TERT-BUTYL-2-(PIPERAZIN-1-YL)PYRIDINE-3-CARBOXAMIDE
1-[2-(3-tert-Butylcarbamoyl)pyridyl]piperazine
100342-30-1 [RN]
N-(tert-butyl)(2-piperazinyl(3-pyridyl))carboxamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD08061029 [DBID]
  • Miscellaneous

    • Safety:

      26-37 Alfa Aesar H50854
      36/37/38 Alfa Aesar H50854
      H315-H319-H335 Alfa Aesar H50854
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar H50854
      Warning Alfa Aesar H50854
      WARNING: Irritates lungs, eyes, skin Alfa Aesar H50854

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

Density: 1.1±0.1 g/cm3
Boiling Point: 460.6±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 72.1±3.0 kJ/mol
Flash Point: 232.4±27.3 °C
Index of Refraction: 1.538
Molar Refractivity: 75.4±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 0.69
ACD/LogD (pH 5.5): -2.05
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.16
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 10.47
Polar Surface Area: 57 Å2
Polarizability: 29.9±0.5 10-24cm3
Surface Tension: 41.9±3.0 dyne/cm
Molar Volume: 240.9±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) =  2.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  433.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  181.49  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.96E-008  (Modified Grain method)
    Subcooled liquid VP: 1.26E-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):  271.8
       log Kow used: 2.19 (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:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.13E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.759E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.19  (KowWin est)
  Log Kaw used:  -14.893  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.083
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4429
   Biowin2 (Non-Linear Model)     :   0.0759
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9085  (months      )
   Biowin4 (Primary Survey Model) :   3.2577  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1456
   Biowin6 (MITI Non-Linear Model):   0.0183
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3276
 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):  0.000168 Pa (1.26E-006 mm Hg)
  Log Koa (Koawin est  ): 17.083
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0179 
       Octanol/air (Koa) model:  2.97E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.392 
       Mackay model           :  0.588 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 137.0892 E-12 cm3/molecule-sec
      Half-Life =     0.078 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.936 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.49 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  625.3
      Log Koc:  2.796 

 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 = 0.987 (BCF = 9.696)
       log Kow used: 2.19 (estimated)

 Volatilization from Water:
    Henry LC:  3.13E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  3.03E+013  hours   (1.262E+012 days)
    Half-Life from Model Lake : 3.305E+014  hours   (1.377E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               2.46  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.37  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       3.82e-010       1.87         1000       
   Water     19.3            1.44e+003    1000       
   Soil      80.6            2.88e+003    1000       
   Sediment  0.0985          1.3e+004     0          
     Persistence Time: 2.08e+003 hr

Click to predict properties on the Chemicalize site


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