ChemSpider 2D Image | 6-Oxo-N-phenyl-2-(4-phenyl-1-piperazinyl)-1,4,5,6-tetrahydro-4-pyrimidinecarboxamide | C21H23N5O2

6-Oxo-N-phenyl-2-(4-phenyl-1-piperazinyl)-1,4,5,6-tetrahydro-4-pyrimidinecarboxamide

  • Molecular FormulaC21H23N5O2
  • Average mass377.440 Da
  • Monoisotopic mass377.185181 Da
  • ChemSpider ID3138332

More details:

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

4-Pyrimidinecarboxamide, 1,4,5,6-tetrahydro-6-oxo-N-phenyl-2-(4-phenyl-1-piperazinyl)- [ACD/Index Name]
4-pyrimidinecarboxamide, 3,4,5,6-tetrahydro-6-oxo-N-phenyl-2-(4-phenyl-1-piperazinyl)-
6-Oxo-N-phenyl-2-(4-phenyl-1-piperazinyl)-1,4,5,6-tetrahydro-4-pyrimidincarboxamid [German] [ACD/IUPAC Name]
6-Oxo-N-phenyl-2-(4-phenyl-1-piperazinyl)-1,4,5,6-tetrahydro-4-pyrimidinecarboxamide [ACD/IUPAC Name]
6-Oxo-N-phényl-2-(4-phényl-1-pipérazinyl)-1,4,5,6-tétrahydro-4-pyrimidinecarboxamide [French] [ACD/IUPAC Name]
[6-oxo-2-(4-phenylpiperazinyl)(3,4,5-trihydropyrimidin-4-yl)]-N-benzamide
6-Oxo-2-(4-phenyl-piperazin-1-yl)-3,4,5,6-tetrahydro-pyrimidine-4-carboxylic acid phenylamide
6-oxo-N-phenyl-2-(4-phenyl-1-piperazinyl)-3,4,5,6-tetrahydro-4-pyrimidinecarboxamide
6-oxo-N-phenyl-2-(4-phenylpiperazin-1-yl)-3,4,5,6-tetrahydropyrimidine-4-carboxamide

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

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.676
Molar Refractivity: 107.9±0.5 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: -0.05
ACD/LogD (pH 5.5): 0.52
ACD/BCF (pH 5.5): 1.09
ACD/KOC (pH 5.5): 25.94
ACD/LogD (pH 7.4): 1.05
ACD/BCF (pH 7.4): 3.64
ACD/KOC (pH 7.4): 87.06
Polar Surface Area: 77 Å2
Polarizability: 42.8±0.5 10-24cm3
Surface Tension: 56.1±7.0 dyne/cm
Molar Volume: 286.7±7.0 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) =  2.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  703.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  307.86  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.88E-017  (Modified Grain method)
    Subcooled liquid VP: 1.31E-013 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):  48.06
       log Kow used: 2.28 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3325.7 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.38E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.176E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.28  (KowWin est)
  Log Kaw used:  -16.584  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.864
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0391
   Biowin2 (Non-Linear Model)     :   0.9880
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0459  (months      )
   Biowin4 (Primary Survey Model) :   3.4358  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0491
   Biowin6 (MITI Non-Linear Model):   0.0056
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.4531
 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):  1.75E-011 Pa (1.31E-013 mm Hg)
  Log Koa (Koawin est  ): 18.864
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.72E+005 
       Octanol/air (Koa) model:  1.79E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 281.6139 E-12 cm3/molecule-sec
      Half-Life =     0.038 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    27.346 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.704E+004
      Log Koc:  4.756 

 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 = 1.052 (BCF = 11.28)
       log Kow used: 2.28 (estimated)

 Volatilization from Water:
    Henry LC:  6.38E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.783E+015  hours   (7.429E+013 days)
    Half-Life from Model Lake : 1.945E+016  hours   (8.104E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               2.60  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.51  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       6.47e-005       0.912        1000       
   Water     17.8            1.44e+003    1000       
   Soil      82.1            2.88e+003    1000       
   Sediment  0.104           1.3e+004     0          
     Persistence Time: 2.17e+003 hr

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