ChemSpider 2D Image | 6-Oxo-N-(4-phenoxyphenyl)-2-(4-phenyl-1-piperazinyl)-1,4,5,6-tetrahydro-4-pyrimidinecarboxamide | C27H27N5O3

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

  • Molecular FormulaC27H27N5O3
  • Average mass469.535 Da
  • Monoisotopic mass469.211395 Da
  • ChemSpider ID11753404

More details:

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

4-Pyrimidinecarboxamide, 3,4,5,6-tetrahydro-6-oxo-N-(4-phenoxyphenyl)-2-(4-phenyl-1-piperazinyl)- [ACD/Index Name]
6-Oxo-N-(4-phenoxyphenyl)-2-(4-phenyl-1-piperazinyl)-1,4,5,6-tetrahydro-4-pyrimidincarboxamid [German] [ACD/IUPAC Name]
6-Oxo-N-(4-phenoxyphenyl)-2-(4-phenyl-1-piperazinyl)-1,4,5,6-tetrahydro-4-pyrimidinecarboxamide [ACD/IUPAC Name]
6-Oxo-N-(4-phénoxyphényl)-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-(4-phenoxyphenyl)carboxamide
6-Oxo-2-(4-phenyl-piperazin-1-yl)-3,4,5,6-tetrahydro-pyrimidine-4-carboxylic acid (4-phenoxy-phenyl)-amide
6-oxo-N-(4-phenoxyphenyl)-2-(4-phenylpiperazin-1-yl)-3,4,5,6-tetrahydropyrimidine-4-carboxamide
6-oxo-N-(4-phenoxyphenyl)-2-(4-phenylpiperazin-1-yl)-4,5-dihydro-1H-pyrimidine-4-carboxamide
956936-99-5 [RN]

    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: 1.667
    Molar Refractivity: 134.4±0.5 cm3
    #H bond acceptors: 8
    #H bond donors: 2
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 2.00
    ACD/LogD (pH 5.5):
    ACD/BCF (pH 5.5):
    ACD/KOC (pH 5.5):
    ACD/LogD (pH 7.4):
    ACD/BCF (pH 7.4):
    ACD/KOC (pH 7.4):
    Polar Surface Area: 86 Å2
    Polarizability: 53.3±0.5 10-24cm3
    Surface Tension: 54.5±7.0 dyne/cm
    Molar Volume: 360.9±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) =  1.79

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  779.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  342.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.92E-019  (Modified Grain method)
    Subcooled liquid VP: 1.22E-015 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):  33.36
       log Kow used: 1.79 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  646.69 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.40E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.408E-021 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.79  (KowWin est)
  Log Kaw used:  -18.242  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.032
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9170
   Biowin2 (Non-Linear Model)     :   0.9344
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8384  (months      )
   Biowin4 (Primary Survey Model) :   3.1746  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2216
   Biowin6 (MITI Non-Linear Model):   0.0010
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0889
 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):  1.63E-013 Pa (1.22E-015 mm Hg)
  Log Koa (Koawin est  ): 20.032
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.84E+007 
       Octanol/air (Koa) model:  2.64E+007 
   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 = 391.1326 E-12 cm3/molecule-sec
      Half-Life =     0.027 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    19.689 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    :  4.307E+006
      Log Koc:  6.634 

 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 = 0.676 (BCF = 4.742)
       log Kow used: 1.79 (estimated)

 Volatilization from Water:
    Henry LC:  1.4E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.062E+016  hours   (3.776E+015 days)
    Half-Life from Model Lake : 9.886E+017  hours   (4.119E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               2.09  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.00  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       0.000246        0.656        1000       
   Water     28              1.44e+003    1000       
   Soil      71.9            2.88e+003    1000       
   Sediment  0.0887          1.3e+004     0          
     Persistence Time: 1.69e+003 hr

    Click to predict properties on the Chemicalize site


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