ChemSpider 2D Image | N-(4-Methylphenyl)-2-[4-(2-pyrimidinyl)-1-piperazinyl]acetamide | C17H21N5O

N-(4-Methylphenyl)-2-[4-(2-pyrimidinyl)-1-piperazinyl]acetamide

  • Molecular FormulaC17H21N5O
  • Average mass311.382 Da
  • Monoisotopic mass311.174622 Da
  • ChemSpider ID4966861

More details:

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

1-Piperazineacetamide, N-(4-methylphenyl)-4-(2-pyrimidinyl)- [ACD/Index Name]
N-(4-Methylphenyl)-2-[4-(2-pyrimidinyl)-1-piperazinyl]acetamid [German] [ACD/IUPAC Name]
N-(4-Methylphenyl)-2-[4-(2-pyrimidinyl)-1-piperazinyl]acetamide [ACD/IUPAC Name]
N-(4-Méthylphényl)-2-[4-(2-pyrimidinyl)-1-pipérazinyl]acétamide [French] [ACD/IUPAC Name]
2-(4-Pyrimidin-2-yl-piperazin-1-yl)-N-p-tolyl-acetamide
896209-72-6 [RN]
MFCD05071172
N-(4-methylphenyl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetamide
N-(4-methylphenyl)-2-[4-(pyrimidin-2-yl)piperazin-1-yl]acetamide

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

    Density: 1.2±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.623
    Molar Refractivity: 89.6±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.99
    ACD/LogD (pH 5.5): 1.94
    ACD/BCF (pH 5.5): 16.19
    ACD/KOC (pH 5.5): 232.90
    ACD/LogD (pH 7.4): 2.08
    ACD/BCF (pH 7.4): 22.26
    ACD/KOC (pH 7.4): 320.38
    Polar Surface Area: 61 Å2
    Polarizability: 35.5±0.5 10-24cm3
    Surface Tension: 58.9±3.0 dyne/cm
    Molar Volume: 254.0±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) =  1.77

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  494.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  210.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.06E-010  (Modified Grain method)
    Subcooled liquid VP: 3.75E-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):  321.8
       log Kow used: 1.77 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3365.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.82E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.169E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.77  (KowWin est)
  Log Kaw used:  -11.443  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.213
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4536
   Biowin2 (Non-Linear Model)     :   0.0698
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8724  (months      )
   Biowin4 (Primary Survey Model) :   2.9594  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0300
   Biowin6 (MITI Non-Linear Model):   0.0087
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.3753
 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):  5E-006 Pa (3.75E-008 mm Hg)
  Log Koa (Koawin est  ): 13.213
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.6 
       Octanol/air (Koa) model:  4.01 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.956 
       Mackay model           :  0.98 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 147.8950 E-12 cm3/molecule-sec
      Half-Life =     0.072 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.868 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.968 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2549
      Log Koc:  3.406 

 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 = 0.666 (BCF = 4.632)
       log Kow used: 1.77 (estimated)

 Volatilization from Water:
    Henry LC:  8.82E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.171E+010  hours   (4.881E+008 days)
    Half-Life from Model Lake : 1.278E+011  hours   (5.324E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               2.08  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.99  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       2.41e-005       1.74         1000       
   Water     28.4            1.44e+003    1000       
   Soil      71.5            2.88e+003    1000       
   Sediment  0.0884          1.3e+004     0          
     Persistence Time: 1.69e+003 hr

    Click to predict properties on the Chemicalize site


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