ChemSpider 2D Image | 4-(4-Methoxyphenyl)-2-(3-methylphenyl)-6-(4-methyl-1-piperazinyl)-5-pyrimidinecarbonitrile | C24H25N5O

4-(4-Methoxyphenyl)-2-(3-methylphenyl)-6-(4-methyl-1-piperazinyl)-5-pyrimidinecarbonitrile

  • Molecular FormulaC24H25N5O
  • Average mass399.488 Da
  • Monoisotopic mass399.205902 Da
  • ChemSpider ID1227858

More details:






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

4-(4-Methoxyphenyl)-2-(3-methylphenyl)-6-(4-methyl-1-piperazinyl)-5-pyrimidincarbonitril [German] [ACD/IUPAC Name]
4-(4-Methoxyphenyl)-2-(3-methylphenyl)-6-(4-methyl-1-piperazinyl)-5-pyrimidinecarbonitrile [ACD/IUPAC Name]
4-(4-Méthoxyphényl)-2-(3-méthylphényl)-6-(4-méthyl-1-pipérazinyl)-5-pyrimidinecarbonitrile [French] [ACD/IUPAC Name]
5-Pyrimidinecarbonitrile, 4-(4-methoxyphenyl)-2-(3-methylphenyl)-6-(4-methyl-1-piperazinyl)- [ACD/Index Name]
4-(4-methoxyphenyl)-2-(3-methylphenyl)-6-(4-methylpiperazin-1-yl)pyrimidine-5-carbonitrile
4-(4-methoxyphenyl)-2-(3-methylphenyl)-6-(4-methylpiperazino)-5-pyrimidinecarbonitrile
477859-04-4 [RN]
MFCD00794117 [MDL number]

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

Bionet1_002024 [DBID]
MLS000326082 [DBID]
SMR000170226 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

    Density: 1.3±0.1 g/cm3
    Boiling Point: 539.7±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 81.7±3.0 kJ/mol
    Flash Point: 280.2±30.1 °C
    Index of Refraction: 1.653
    Molar Refractivity: 116.2±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.19
    ACD/LogD (pH 5.5): 2.80
    ACD/BCF (pH 5.5): 46.83
    ACD/KOC (pH 5.5): 296.65
    ACD/LogD (pH 7.4): 3.69
    ACD/BCF (pH 7.4): 366.33
    ACD/KOC (pH 7.4): 2320.80
    Polar Surface Area: 65 Å2
    Polarizability: 46.1±0.5 10-24cm3
    Surface Tension: 66.8±5.0 dyne/cm
    Molar Volume: 317.2±5.0 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) =  3.41
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  569.56  (Adapted Stein & Brown method)
        Melting Pt (deg C):  245.09  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  1.87E-012  (Modified Grain method)
        Subcooled liquid VP: 4.56E-010 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):  21.07
           log Kow used: 3.41 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  39.291 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Aliphatic Amines
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   5.01E-017  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  4.665E-014 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  3.41  (KowWin est)
      Log Kaw used:  -14.689  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  18.099
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.6404
       Biowin2 (Non-Linear Model)     :   0.5889
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   1.5914  (recalcitrant)
       Biowin4 (Primary Survey Model) :   2.6387  (weeks-months)
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :  -0.1922
       Biowin6 (MITI Non-Linear Model):   0.0010
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -2.9100
     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):  6.08E-008 Pa (4.56E-010 mm Hg)
      Log Koa (Koawin est  ): 18.099
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  49.3 
           Octanol/air (Koa) model:  3.08E+005 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.999 
           Mackay model           :  1 
           Octanol/air (Koa) model:  1 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 140.2311 E-12 cm3/molecule-sec
          Half-Life =     0.076 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     0.915 Hrs
       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    :  4.462E+004
          Log Koc:  4.650 
    
     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 = 1.922 (BCF = 83.65)
           log Kow used: 3.41 (estimated)
    
     Volatilization from Water:
        Henry LC:  5.01E-017 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 2.336E+013  hours   (9.732E+011 days)
        Half-Life from Model Lake : 2.548E+014  hours   (1.062E+013 days)
    
     Removal In Wastewater Treatment:
        Total removal:              11.14  percent
        Total biodegradation:        0.17  percent
        Total sludge adsorption:    10.97  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       2.95e-007       1.83         1000       
       Water     5.04            4.32e+003    1000       
       Soil      94.5            8.64e+003    1000       
       Sediment  0.427           3.89e+004    0          
         Persistence Time: 7.44e+003 hr
    
    
    
    
                        

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