ChemSpider 2D Image | N-[2-(4-Isobutyryl-1-piperazinyl)ethyl]-2-methylpropanamide | C14H27N3O2

N-[2-(4-Isobutyryl-1-piperazinyl)ethyl]-2-methylpropanamide

  • Molecular FormulaC14H27N3O2
  • Average mass269.383 Da
  • Monoisotopic mass269.210327 Da
  • ChemSpider ID785163

More details:

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

N-[2-(4-Isobutyryl-1-piperazinyl)ethyl]-2-methylpropanamid [German] [ACD/IUPAC Name]
N-[2-(4-Isobutyryl-1-piperazinyl)ethyl]-2-methylpropanamide [ACD/IUPAC Name]
N-[2-(4-Isobutyryl-1-pipérazinyl)éthyl]-2-méthylpropanamide [French] [ACD/IUPAC Name]
N-[2-(4-Isobutyrylpiperazin-1-yl)ethyl]-2-methylpropanamide
Propanamide, 2-methyl-N-[2-[4-(2-methyl-1-oxopropyl)-1-piperazinyl]ethyl]- [ACD/Index Name]
2-methyl-N-{2-[4-(2-methylpropanoyl)piperazin-1-yl]ethyl}propanamide
2-methyl-N-{2-[4-(2-methylpropanoyl)piperazinyl]ethyl}propanamide
MFCD03398885
N-[2-(4-Isobutyryl-piperazin-1-yl)-ethyl]-isobutyramide

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

Density: 1.0±0.1 g/cm3
Boiling Point: 470.6±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 73.3±3.0 kJ/mol
Flash Point: 238.4±27.3 °C
Index of Refraction: 1.485
Molar Refractivity: 75.5±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 0.18
ACD/LogD (pH 5.5): 0.48
ACD/BCF (pH 5.5): 1.14
ACD/KOC (pH 5.5): 30.73
ACD/LogD (pH 7.4): 0.81
ACD/BCF (pH 7.4): 2.43
ACD/KOC (pH 7.4): 65.41
Polar Surface Area: 53 Å2
Polarizability: 29.9±0.5 10-24cm3
Surface Tension: 36.9±3.0 dyne/cm
Molar Volume: 263.1±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) =  -0.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  423.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  177.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.76E-008  (Modified Grain method)
    Subcooled liquid VP: 2.18E-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):  1143
       log Kow used: -0.12 (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 :   3.41E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.786E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.12  (KowWin est)
  Log Kaw used:  -11.856  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.736
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8343
   Biowin2 (Non-Linear Model)     :   0.9124
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2406  (months      )
   Biowin4 (Primary Survey Model) :   3.5819  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1572
   Biowin6 (MITI Non-Linear Model):   0.0669
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.4526
 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):  0.000291 Pa (2.18E-006 mm Hg)
  Log Koa (Koawin est  ): 11.736
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0103 
       Octanol/air (Koa) model:  0.134 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.272 
       Mackay model           :  0.452 
       Octanol/air (Koa) model:  0.914 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 137.7142 E-12 cm3/molecule-sec
      Half-Life =     0.078 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.932 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.362 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  989.4
      Log Koc:  2.995 

 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: -0.12 (estimated)

 Volatilization from Water:
    Henry LC:  3.41E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.818E+010  hours   (1.174E+009 days)
    Half-Life from Model Lake : 3.074E+011  hours   (1.281E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       5.88e-007       1.86         1000       
   Water     49              1.44e+003    1000       
   Soil      51              2.88e+003    1000       
   Sediment  0.0958          1.3e+004     0          
     Persistence Time: 1.18e+003 hr

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