ChemSpider 2D Image | 4-pyrimidinol, 2-[(6-ethyl-4-methyl-2-quinazolinyl)amino]-6-(4-fluorophenyl)- | C21H18FN5O

4-pyrimidinol, 2-[(6-ethyl-4-methyl-2-quinazolinyl)amino]-6-(4-fluorophenyl)-

  • Molecular FormulaC21H18FN5O
  • Average mass375.399 Da
  • Monoisotopic mass375.149536 Da
  • ChemSpider ID12214621

More details:

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

2-[(6-Ethyl-4-methyl-2-chinazolinyl)amino]-6-(4-fluorphenyl)-4(1H)-pyrimidinon [German] [ACD/IUPAC Name]
2-[(6-Ethyl-4-methyl-2-quinazolinyl)amino]-6-(4-fluorophenyl)-4(1H)-pyrimidinone [ACD/IUPAC Name]
2-[(6-Éthyl-4-méthyl-2-quinazolinyl)amino]-6-(4-fluorophényl)-4(1H)-pyrimidinone [French] [ACD/IUPAC Name]
4(3H)-Pyrimidinone, 2-[(6-ethyl-4-methyl-2-quinazolinyl)amino]-6-(4-fluorophenyl)- [ACD/Index Name]
4-pyrimidinol, 2-[(6-ethyl-4-methyl-2-quinazolinyl)amino]-6-(4-fluorophenyl)-
2-(6-Ethyl-4-methyl-quinazolin-2-ylamino)-6-(4-fluoro-phenyl)-3H-pyrimidin-4-one
2-[(6-ethyl-4-methyl-2-quinazolinyl)amino]-6-(4-fluorophenyl)-4(3H)-pyrimidinone
2-[(6-ethyl-4-methylquinazolin-2-yl)amino]-6-(4-fluorophenyl)-1H-pyrimidin-4-one
2-[(6-ethyl-4-methylquinazolin-2-yl)amino]-6-(4-fluorophenyl)pyrimidin-4(3H)-one
2-[(6-ethyl-4-methylquinazolin-2-yl)amino]-6-(4-fluorophenyl)pyrimidin-4-ol
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    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: 104.8±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 4.02
    ACD/LogD (pH 5.5): 3.58
    ACD/BCF (pH 5.5): 286.85
    ACD/KOC (pH 5.5): 1812.76
    ACD/LogD (pH 7.4): 2.95
    ACD/BCF (pH 7.4): 66.45
    ACD/KOC (pH 7.4): 419.95
    Polar Surface Area: 79 Å2
    Polarizability: 41.5±0.5 10-24cm3
    Surface Tension: 48.7±7.0 dyne/cm
    Molar Volume: 278.4±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) =  4.41

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  653.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  284.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.89E-015  (Modified Grain method)
    Subcooled liquid VP: 2.89E-012 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):  0.7466
       log Kow used: 4.41 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  93.102 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.33E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.574E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.41  (KowWin est)
  Log Kaw used:  -13.662  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.072
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1554
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6238  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.2796  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3685
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3243
 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):  3.85E-010 Pa (2.89E-012 mm Hg)
  Log Koa (Koawin est  ): 18.072
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.79E+003 
       Octanol/air (Koa) model:  2.9E+005 
   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 =  64.5517 E-12 cm3/molecule-sec
      Half-Life =     0.166 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.988 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec
      Half-Life =     0.546 Days (at 7E11 mol/cm3)
      Half-Life =     13.097 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    :  6.075E+005
      Log Koc:  5.784 

 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 = 2.694 (BCF = 494.5)
       log Kow used: 4.41 (estimated)

 Volatilization from Water:
    Henry LC:  5.33E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.128E+012  hours   (8.868E+010 days)
    Half-Life from Model Lake : 2.322E+013  hours   (9.674E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              51.22  percent
    Total biodegradation:        0.49  percent
    Total sludge adsorption:    50.73  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       0.000529        3.05         1000       
   Water     3.71            4.32e+003    1000       
   Soil      91.8            8.64e+003    1000       
   Sediment  4.53            3.89e+004    0          
     Persistence Time: 8.36e+003 hr

    Click to predict properties on the Chemicalize site


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