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

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

  • Molecular FormulaC17H21N5O
  • Average mass311.382 Da
  • Monoisotopic mass311.174622 Da
  • ChemSpider ID1895455

More details:

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

1-Piperazineacetamide, N-(phenylmethyl)-4-(2-pyrimidinyl)- [ACD/Index Name]
N-Benzyl-2-[4-(2-pyrimidinyl)-1-piperazinyl]acetamid [German] [ACD/IUPAC Name]
N-Benzyl-2-[4-(2-pyrimidinyl)-1-piperazinyl]acetamide [ACD/IUPAC Name]
N-Benzyl-2-[4-(2-pyrimidinyl)-1-pipérazinyl]acétamide [French] [ACD/IUPAC Name]
MFCD05071235
N-benzyl-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetamide
N-Benzyl-2-(4-pyrimidin-2-yl-piperazin-1-yl)-acetamide
N-benzyl-2-[4-(2-pyrimidyl)piperazino]acetamide
N-benzyl-2-[4-(pyrimidin-2-yl)piperazin-1-yl]acetamide

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

MLS000567237 [DBID]
SMR000153967 [DBID]

    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: 1.595
    Molar Refractivity: 88.3±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 2.21
    ACD/LogD (pH 5.5): 1.54
    ACD/BCF (pH 5.5): 8.05
    ACD/KOC (pH 5.5): 141.79
    ACD/LogD (pH 7.4): 1.67
    ACD/BCF (pH 7.4): 10.92
    ACD/KOC (pH 7.4): 192.44
    Polar Surface Area: 61 Å2
    Polarizability: 35.0±0.5 10-24cm3
    Surface Tension: 54.3±3.0 dyne/cm
    Molar Volume: 259.9±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) =  1.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  494.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  210.10  (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):  1123
       log Kow used: 1.14 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.4861e+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 :   2.57E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.481E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.14  (KowWin est)
  Log Kaw used:  -11.979  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.119
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5270
   Biowin2 (Non-Linear Model)     :   0.2029
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9692  (months      )
   Biowin4 (Primary Survey Model) :   3.0328  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1189
   Biowin6 (MITI Non-Linear Model):   0.0064
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.8882
 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  ): 13.119
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.6 
       Octanol/air (Koa) model:  3.23 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.956 
       Mackay model           :  0.98 
       Octanol/air (Koa) model:  0.996 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 146.7126 E-12 cm3/molecule-sec
      Half-Life =     0.073 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.875 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    :  2180
      Log Koc:  3.339 

 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 = 0.176 (BCF = 1.501)
       log Kow used: 1.14 (estimated)

 Volatilization from Water:
    Henry LC:  2.57E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  4.02E+010  hours   (1.675E+009 days)
    Half-Life from Model Lake : 4.386E+011  hours   (1.827E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.90  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.81  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       8.91e-006       1.75         1000       
   Water     41.3            1.44e+003    1000       
   Soil      58.6            2.88e+003    1000       
   Sediment  0.0915          1.3e+004     0          
     Persistence Time: 1.33e+003 hr

    Click to predict properties on the Chemicalize site


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