ChemSpider 2D Image | N-(2-Methyl-2-propanyl)-4-(3-pyridinylmethyl)-1-piperazinecarboxamide | C15H24N4O

N-(2-Methyl-2-propanyl)-4-(3-pyridinylmethyl)-1-piperazinecarboxamide

  • Molecular FormulaC15H24N4O
  • Average mass276.377 Da
  • Monoisotopic mass276.195007 Da
  • ChemSpider ID12920057

More details:

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

1-Piperazinecarboxamide, N-(1,1-dimethylethyl)-4-(3-pyridinylmethyl)- [ACD/Index Name]
N-(2-Methyl-2-propanyl)-4-(3-pyridinylmethyl)-1-piperazincarboxamid [German] [ACD/IUPAC Name]
N-(2-Methyl-2-propanyl)-4-(3-pyridinylmethyl)-1-piperazinecarboxamide [ACD/IUPAC Name]
N-(2-Méthyl-2-propanyl)-4-(3-pyridinylméthyl)-1-pipérazinecarboxamide [French] [ACD/IUPAC Name]
4-Pyridin-3-ylmethyl-piperazine-1-carboxylic acid tert-butylamide
MFCD08593618
N-(tert-butyl)-4-(3-pyridinylmethyl)-1-piperazinecarboxamide
N-tert-butyl-4-(pyridin-3-ylmethyl)piperazine-1-carboxamide
N-TERT-BUTYL-4-[(PYRIDIN-3-YL)METHYL]PIPERAZINE-1-CARBOXAMIDE

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

Density: 1.1±0.1 g/cm3
Boiling Point: 461.9±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 72.3±3.0 kJ/mol
Flash Point: 233.2±27.3 °C
Index of Refraction: 1.550
Molar Refractivity: 79.5±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 0.96
ACD/LogD (pH 5.5): 0.90
ACD/BCF (pH 5.5): 2.30
ACD/KOC (pH 5.5): 48.72
ACD/LogD (pH 7.4): 1.29
ACD/BCF (pH 7.4): 5.60
ACD/KOC (pH 7.4): 118.89
Polar Surface Area: 48 Å2
Polarizability: 31.5±0.5 10-24cm3
Surface Tension: 46.7±3.0 dyne/cm
Molar Volume: 249.7±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) =  0.70

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  412.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  171.76  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.25E-007  (Modified Grain method)
    Subcooled liquid VP: 4.11E-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):  8.5e+004
       log Kow used: 0.70 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.2174e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.77E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.348E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.70  (KowWin est)
  Log Kaw used:  -13.946  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.646
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0722
   Biowin2 (Non-Linear Model)     :   0.0015
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9073  (months      )
   Biowin4 (Primary Survey Model) :   2.9888  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1035
   Biowin6 (MITI Non-Linear Model):   0.0067
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0398
 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):  0.000548 Pa (4.11E-006 mm Hg)
  Log Koa (Koawin est  ): 14.646
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00547 
       Octanol/air (Koa) model:  109 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.165 
       Mackay model           :  0.305 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 108.8958 E-12 cm3/molecule-sec
      Half-Life =     0.098 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.179 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.235 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9433
      Log Koc:  3.975 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.70 (estimated)

 Volatilization from Water:
    Henry LC:  2.77E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.514E+012  hours   (1.464E+011 days)
    Half-Life from Model Lake : 3.833E+013  hours   (1.597E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       3.85e-009       2.36         1000       
   Water     46.1            1.44e+003    1000       
   Soil      53.8            2.88e+003    1000       
   Sediment  0.0941          1.3e+004     0          
     Persistence Time: 1.23e+003 hr

Click to predict properties on the Chemicalize site


Advertisement