ChemSpider 2D Image | N-(2,4-Dimethylphenyl)-2-[4-(2-pyrimidinyl)-1-piperazinyl]acetamide | C18H23N5O

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

  • Molecular FormulaC18H23N5O
  • Average mass325.408 Da
  • Monoisotopic mass325.190247 Da
  • ChemSpider ID4969588

More details:

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

1-Piperazineacetamide, N-(2,4-dimethylphenyl)-4-(2-pyrimidinyl)- [ACD/Index Name]
N-(2,4-Dimethylphenyl)-2-[4-(2-pyrimidinyl)-1-piperazinyl]acetamid [German] [ACD/IUPAC Name]
N-(2,4-Dimethylphenyl)-2-[4-(2-pyrimidinyl)-1-piperazinyl]acetamide [ACD/IUPAC Name]
N-(2,4-Diméthylphényl)-2-[4-(2-pyrimidinyl)-1-pipérazinyl]acétamide [French] [ACD/IUPAC Name]
896210-98-3 [RN]
MFCD05071188
N-(2,4-dimethylphenyl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetamide
N-(2,4-Dimethyl-phenyl)-2-(4-pyrimidin-2-yl-piperazin-1-yl)-acetamide
N-(2,4-dimethylphenyl)-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: 1.615
    Molar Refractivity: 94.4±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.45
    ACD/LogD (pH 5.5): 2.43
    ACD/BCF (pH 5.5): 38.38
    ACD/KOC (pH 5.5): 432.08
    ACD/LogD (pH 7.4): 2.57
    ACD/BCF (pH 7.4): 52.83
    ACD/KOC (pH 7.4): 594.61
    Polar Surface Area: 61 Å2
    Polarizability: 37.4±0.5 10-24cm3
    Surface Tension: 56.8±3.0 dyne/cm
    Molar Volume: 270.3±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) =  1.76

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  506.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  215.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.78E-010  (Modified Grain method)
    Subcooled liquid VP: 1.91E-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):  274.4
       log Kow used: 1.76 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1049 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.73E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.778E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.76  (KowWin est)
  Log Kaw used:  -11.400  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.160
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5016
   Biowin2 (Non-Linear Model)     :   0.0986
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7665  (months      )
   Biowin4 (Primary Survey Model) :   2.8706  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0385
   Biowin6 (MITI Non-Linear Model):   0.0070
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.6517
 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):  2.55E-006 Pa (1.91E-008 mm Hg)
  Log Koa (Koawin est  ): 13.160
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.18 
       Octanol/air (Koa) model:  3.55 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.977 
       Mackay model           :  0.99 
       Octanol/air (Koa) model:  0.996 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 151.4687 E-12 cm3/molecule-sec
      Half-Life =     0.071 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.847 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.983 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4214
      Log Koc:  3.625 

 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 = 0.653 (BCF = 4.501)
       log Kow used: 1.76 (estimated)

 Volatilization from Water:
    Henry LC:  9.73E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.085E+010  hours   (4.523E+008 days)
    Half-Life from Model Lake : 1.184E+011  hours   (4.934E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               2.08  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.98  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       5.3e-005        1.69         1000       
   Water     28.6            1.44e+003    1000       
   Soil      71.3            2.88e+003    1000       
   Sediment  0.0884          1.3e+004     0          
     Persistence Time: 1.68e+003 hr

    Click to predict properties on the Chemicalize site


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