ChemSpider 2D Image | N-(6-(4-Methylpiperazin-1-yl)pyridin-3-yl)pivalamide | C15H24N4O

N-(6-(4-Methylpiperazin-1-yl)pyridin-3-yl)pivalamide

  • Molecular FormulaC15H24N4O
  • Average mass276.377 Da
  • Monoisotopic mass276.195007 Da
  • ChemSpider ID13381261

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

2,2-Dimethyl-N-[6-(4-methyl-1-piperazinyl)-3-pyridinyl]propanamid [German] [ACD/IUPAC Name]
2,2-Dimethyl-N-[6-(4-methyl-1-piperazinyl)-3-pyridinyl]propanamide [ACD/IUPAC Name]
2,2-Diméthyl-N-[6-(4-méthyl-1-pipérazinyl)-3-pyridinyl]propanamide [French] [ACD/IUPAC Name]
2,2-Dimethyl-N-[6-(4-methyl-piperaz; in-1-yl)-pyridin-3-yl]-propionamide
2,2-Dimethyl-N-[6-(4-methylpiperazin-1-yl)pyridin-3-yl]propanamide
290297-21-1 [RN]
N-(6-(4-Methylpiperazin-1-yl)pyridin-3-yl)pivalamide
Propanamide, 2,2-dimethyl-N-[6-(4-methyl-1-piperazinyl)-3-pyridinyl]- [ACD/Index Name]
2,?2-?dimethyl-?N-?[6-?(4-?methyl-?1-?piperazinyl)?-?3-?pyridinyl]?-Propanamide
2,2-Dimethyl-N-[6-(4-methyl-piperazin-1-yl)-pyridin-3-yl]-propionamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 467.2±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 72.9±3.0 kJ/mol
    Flash Point: 236.4±28.7 °C
    Index of Refraction: 1.565
    Molar Refractivity: 81.0±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 1.60
    ACD/LogD (pH 5.5): -0.57
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): 1.47
    ACD/BCF (pH 7.4): 6.47
    ACD/KOC (pH 7.4): 106.78
    Polar Surface Area: 48 Å2
    Polarizability: 32.1±0.5 10-24cm3
    Surface Tension: 47.0±3.0 dyne/cm
    Molar Volume: 248.6±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) =  2.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  428.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  179.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.23E-008  (Modified Grain method)
    Subcooled liquid VP: 1.69E-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):  205.9
       log Kow used: 2.24 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.5857e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.72E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.471E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.24  (KowWin est)
  Log Kaw used:  -14.448  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.688
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0771
   Biowin2 (Non-Linear Model)     :   0.0024
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5983  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9062  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0138
   Biowin6 (MITI Non-Linear Model):   0.0072
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.6593
 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):  0.000225 Pa (1.69E-006 mm Hg)
  Log Koa (Koawin est  ): 16.688
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0133 
       Octanol/air (Koa) model:  1.2E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.325 
       Mackay model           :  0.516 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 126.1400 E-12 cm3/molecule-sec
      Half-Life =     0.085 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.018 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.42 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2459
      Log Koc:  3.391 

 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 = 1.024 (BCF = 10.56)
       log Kow used: 2.24 (estimated)

 Volatilization from Water:
    Henry LC:  8.72E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.116E+013  hours   (4.651E+011 days)
    Half-Life from Model Lake : 1.218E+014  hours   (5.074E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               2.54  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.44  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       5.2e-010        2.03         1000       
   Water     17.3            4.32e+003    1000       
   Soil      82.6            8.64e+003    1000       
   Sediment  0.0984          3.89e+004    0          
     Persistence Time: 3.75e+003 hr

    Click to predict properties on the Chemicalize site


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