ChemSpider 2D Image | 2-[(4-Ethylphenyl)amino]-N-(4-fluorophenyl)-6-oxo-1,4,5,6-tetrahydro-4-pyrimidinecarboxamide | C19H19FN4O2

2-[(4-Ethylphenyl)amino]-N-(4-fluorophenyl)-6-oxo-1,4,5,6-tetrahydro-4-pyrimidinecarboxamide

  • Molecular FormulaC19H19FN4O2
  • Average mass354.378 Da
  • Monoisotopic mass354.149200 Da
  • ChemSpider ID2255157

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

2-[(4-Ethylphenyl)amino]-N-(4-fluorophenyl)-6-oxo-1,4,5,6-tetrahydro-4-pyrimidinecarboxamide [ACD/IUPAC Name]
2-[(4-Éthylphényl)amino]-N-(4-fluorophényl)-6-oxo-1,4,5,6-tétrahydro-4-pyrimidinecarboxamide [French] [ACD/IUPAC Name]
2-[(4-Ethylphenyl)amino]-N-(4-fluorphenyl)-6-oxo-1,4,5,6-tetrahydro-4-pyrimidincarboxamid [German] [ACD/IUPAC Name]
4-Pyrimidinecarboxamide, 2-[(4-ethylphenyl)amino]-N-(4-fluorophenyl)-1,4,5,6-tetrahydro-6-oxo- [ACD/Index Name]
4-pyrimidinecarboxamide, 2-[(4-ethylphenyl)amino]-N-(4-fluorophenyl)-3,4,5,6-tetrahydro-6-oxo-
{2-[(4-ethylphenyl)amino]-6-oxo(3,4,5-trihydropyrimidin-4-yl)}-N-(4-fluorophenyl)carboxamide
2-(4-ethylanilino)-N-(4-fluorophenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-4-carboxamide
2-(4-Ethyl-phenylamino)-6-oxo-3,4,5,6-tetrahydro-pyrimidine-4-carboxylic acid (4-fluoro-phenyl)-amide
2-[(4-ethylphenyl)amino]-N-(4-fluorophenyl)-6-oxo-3,4,5,6-tetrahydro-4-pyrimidinecarboxamide
2-[(4-ethylphenyl)amino]-N-(4-fluorophenyl)-6-oxo-3,4,5,6-tetrahydropyrimidine-4-carboxamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC02237515 [DBID]

    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: 1.635
    Molar Refractivity: 96.1±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 3
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 2.15
    ACD/LogD (pH 5.5): 2.19
    ACD/BCF (pH 5.5): 27.29
    ACD/KOC (pH 5.5): 371.10
    ACD/LogD (pH 7.4): 2.19
    ACD/BCF (pH 7.4): 27.29
    ACD/KOC (pH 7.4): 371.03
    Polar Surface Area: 83 Å2
    Polarizability: 38.1±0.5 10-24cm3
    Surface Tension: 48.1±7.0 dyne/cm
    Molar Volume: 268.3±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) =  3.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  664.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  289.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.77E-015  (Modified Grain method)
    Subcooled liquid VP: 1.52E-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):  7.536
       log Kow used: 3.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  53.692 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.83E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.095E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.38  (KowWin est)
  Log Kaw used:  -14.126  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.506
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0101
   Biowin2 (Non-Linear Model)     :   0.0002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6909  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.5839  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1866
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6228
 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):  2.03E-010 Pa (1.52E-012 mm Hg)
  Log Koa (Koawin est  ): 17.506
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.48E+004 
       Octanol/air (Koa) model:  7.87E+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 =  71.1696 E-12 cm3/molecule-sec
      Half-Life =     0.150 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.803 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    :  4.341E+004
      Log Koc:  4.638 

 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 = 1.904 (BCF = 80.22)
       log Kow used: 3.38 (estimated)

 Volatilization from Water:
    Henry LC:  1.83E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.023E+012  hours   (2.51E+011 days)
    Half-Life from Model Lake :  6.57E+013  hours   (2.738E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              10.58  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:    10.41  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       0.000413        3.61         1000       
   Water     5.15            4.32e+003    1000       
   Soil      94.4            8.64e+003    1000       
   Sediment  0.401           3.89e+004    0          
     Persistence Time: 7.32e+003 hr

    Click to predict properties on the Chemicalize site


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