ChemSpider 2D Image | 6-Methyl-5-(3-methylbutyl)-2-[(4-phenyl-2-quinazolinyl)amino]-4(1H)-pyrimidinone | C24H25N5O

6-Methyl-5-(3-methylbutyl)-2-[(4-phenyl-2-quinazolinyl)amino]-4(1H)-pyrimidinone

  • Molecular FormulaC24H25N5O
  • Average mass399.488 Da
  • Monoisotopic mass399.205902 Da
  • ChemSpider ID1495753

More details:






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

4(1H)-Pyrimidinone, 6-methyl-5-(3-methylbutyl)-2-[(4-phenyl-2-quinazolinyl)amino]- [ACD/Index Name]
4(3H)-pyrimidinone, 6-methyl-5-(3-methylbutyl)-2-[(4-phenyl-2-quinazolinyl)amino]-
6-Methyl-5-(3-methylbutyl)-2-[(4-phenyl-2-chinazolinyl)amino]-4(1H)-pyrimidinon [German] [ACD/IUPAC Name]
6-Methyl-5-(3-methylbutyl)-2-[(4-phenyl-2-quinazolinyl)amino]-4(1H)-pyrimidinone [ACD/IUPAC Name]
6-Méthyl-5-(3-méthylbutyl)-2-[(4-phényl-2-quinazolinyl)amino]-4(1H)-pyrimidinone [French] [ACD/IUPAC Name]
6-Methyl-5-(3-methyl-butyl)-2-(4-phenyl-quinazolin-2-ylamino)-3H-pyrimidin-4-one
6-methyl-5-(3-methylbutyl)-2-[(4-phenylquinazolin-2-yl)amino]-1H-pyrimidin-4-one
6-methyl-5-(3-methylbutyl)-2-[(4-phenylquinazolin-2-yl)amino]-3-hydropyrimidin-4-one
6-methyl-5-(3-methylbutyl)-2-[(4-phenylquinazolin-2-yl)amino]pyrimidin-4(3H)-one
878972-15-7 [RN]

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

ZINC02345950 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 616.3±53.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 91.4±3.0 kJ/mol
    Flash Point: 326.5±30.9 °C
    Index of Refraction: 1.655
    Molar Refractivity: 118.5±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 5.24
    ACD/LogD (pH 5.5): 4.69
    ACD/BCF (pH 5.5): 2136.90
    ACD/KOC (pH 5.5): 8333.69
    ACD/LogD (pH 7.4): 4.54
    ACD/BCF (pH 7.4): 1510.32
    ACD/KOC (pH 7.4): 5890.07
    Polar Surface Area: 79 Å2
    Polarizability: 47.0±0.5 10-24cm3
    Surface Tension: 46.6±7.0 dyne/cm
    Molar Volume: 322.9±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) =  4.32
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  676.03  (Adapted Stein & Brown method)
        Melting Pt (deg C):  294.82  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  7.23E-016  (Modified Grain method)
        Subcooled liquid VP: 7.29E-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):  0.6295
           log Kow used: 4.32 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  16.883 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Aliphatic Amines
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   3.69E-015  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  6.037E-016 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  4.32  (KowWin est)
      Log Kaw used:  -12.821  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  17.141
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.4517
       Biowin2 (Non-Linear Model)     :   0.0589
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.2034  (months      )
       Biowin4 (Primary Survey Model) :   3.1679  (weeks       )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :  -0.5107
       Biowin6 (MITI Non-Linear Model):   0.0002
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.4350
     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):  9.72E-011 Pa (7.29E-013 mm Hg)
      Log Koa (Koawin est  ): 17.141
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  3.09E+004 
           Octanol/air (Koa) model:  3.4E+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 = 108.2452 E-12 cm3/molecule-sec
          Half-Life =     0.099 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     1.186 Hrs
       Ozone Reaction:
          OVERALL Ozone Rate Constant =     7.393750 E-17 cm3/molecule-sec
          Half-Life =     0.155 Days (at 7E11 mol/cm3)
          Half-Life =      3.720 Hrs
       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    :  9.998E+006
          Log Koc:  7.000 
    
     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 = 2.627 (BCF = 423.8)
           log Kow used: 4.32 (estimated)
    
     Volatilization from Water:
        Henry LC:  3.69E-015 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 3.171E+011  hours   (1.321E+010 days)
        Half-Life from Model Lake :  3.46E+012  hours   (1.442E+011 days)
    
     Removal In Wastewater Treatment:
        Total removal:              46.35  percent
        Total biodegradation:        0.45  percent
        Total sludge adsorption:    45.90  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       0.0197          1.45         1000       
       Water     10.3            1.44e+003    1000       
       Soil      83              2.88e+003    1000       
       Sediment  6.69            1.3e+004     0          
         Persistence Time: 2.2e+003 hr
    
    
    
    
                        

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