ChemSpider 2D Image | N-(4-Isopropylphenyl)-6-oxo-2-(4-phenyl-1-piperazinyl)-1,4,5,6-tetrahydro-4-pyrimidinecarboxamide | C24H29N5O2

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

  • Molecular FormulaC24H29N5O2
  • Average mass419.519 Da
  • Monoisotopic mass419.232117 Da
  • ChemSpider ID11753399

More details:

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

4-Pyrimidinecarboxamide, 3,4,5,6-tetrahydro-N-[4-(1-methylethyl)phenyl]-6-oxo-2-(4-phenyl-1-piperazinyl)- [ACD/Index Name]
N-(4-Isopropylphenyl)-6-oxo-2-(4-phenyl-1-piperazinyl)-1,4,5,6-tetrahydro-4-pyrimidincarboxamid [German] [ACD/IUPAC Name]
N-(4-Isopropylphenyl)-6-oxo-2-(4-phenyl-1-piperazinyl)-1,4,5,6-tetrahydro-4-pyrimidinecarboxamide [ACD/IUPAC Name]
N-(4-Isopropylphényl)-6-oxo-2-(4-phényl-1-pipérazinyl)-1,4,5,6-tétrahydro-4-pyrimidinecarboxamide [French] [ACD/IUPAC Name]
N-(4-Isopropylphenyl)-6-oxo-2-(4-phenylpiperazin-1-yl)-3,4,5,6-tetrahydropyrimidine-4-carboxamide
6-Oxo-2-(4-phenyl-piperazin-1-yl)-3,4,5,6-tetrahydro-pyrimidine-4-carboxylic acid (4-isopropyl-phenyl)-amide
6-oxo-2-(4-phenylpiperazin-1-yl)-N-(4-propan-2-ylphenyl)-4,5-dihydro-1H-pyrimidine-4-carboxamide
6-oxo-2-(4-phenylpiperazin-1-yl)-N-[4-(propan-2-yl)phenyl]-3,4,5,6-tetrahydropyrimidine-4-carboxamide
956936-97-3 [RN]
N-[4-(methylethyl)phenyl][6-oxo-2-(4-phenylpiperazinyl)(3,4,5-trihydropyrimidin-4-yl)]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: 1.649
    Molar Refractivity: 121.4±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 2
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 1.29
    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: 77 Å2
    Polarizability: 48.1±0.5 10-24cm3
    Surface Tension: 50.0±7.0 dyne/cm
    Molar Volume: 333.1±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) =  1.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  710.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  311.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.33E-017  (Modified Grain method)
    Subcooled liquid VP: 8.63E-014 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):  224.5
       log Kow used: 1.19 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3104 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.24E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.311E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.19  (KowWin est)
  Log Kaw used:  -16.295  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.485
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7355
   Biowin2 (Non-Linear Model)     :   0.4740
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9102  (months      )
   Biowin4 (Primary Survey Model) :   3.0962  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3181
   Biowin6 (MITI Non-Linear Model):   0.0008
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.2485
 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):  1.15E-011 Pa (8.63E-014 mm Hg)
  Log Koa (Koawin est  ): 17.485
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.61E+005 
       Octanol/air (Koa) model:  7.5E+004 
   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 = 391.0120 E-12 cm3/molecule-sec
      Half-Life =     0.027 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    19.695 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    :  1.37E+006
      Log Koc:  6.137 

 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 = 0.214 (BCF = 1.636)
       log Kow used: 1.19 (estimated)

 Volatilization from Water:
    Henry LC:  1.24E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.671E+014  hours   (4.03E+013 days)
    Half-Life from Model Lake : 1.055E+016  hours   (4.396E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               1.91  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.82  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       0.000312        0.656        1000       
   Water     40.6            1.44e+003    1000       
   Soil      59.3            2.88e+003    1000       
   Sediment  0.0913          1.3e+004     0          
     Persistence Time: 1.34e+003 hr

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