ChemSpider 2D Image | 2-(4-ethoxyanilino)-N-(4-fluorophenyl)-6-oxo-3,4,5,6-tetrahydro-4-pyrimidinecarboxamide | C19H19FN4O3

2-(4-ethoxyanilino)-N-(4-fluorophenyl)-6-oxo-3,4,5,6-tetrahydro-4-pyrimidinecarboxamide

  • Molecular FormulaC19H19FN4O3
  • Average mass370.378 Da
  • Monoisotopic mass370.144104 Da
  • ChemSpider ID3055681

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

2-(4-ethoxyanilino)-N-(4-fluorophenyl)-6-oxo-3,4,5,6-tetrahydro-4-pyrimidinecarboxamide
2-[(4-Ethoxyphenyl)amino]-N-(4-fluorophenyl)-6-oxo-1,4,5,6-tetrahydro-4-pyrimidinecarboxamide [ACD/IUPAC Name]
2-[(4-Éthoxyphényl)amino]-N-(4-fluorophényl)-6-oxo-1,4,5,6-tétrahydro-4-pyrimidinecarboxamide [French] [ACD/IUPAC Name]
2-[(4-Ethoxyphenyl)amino]-N-(4-fluorphenyl)-6-oxo-1,4,5,6-tetrahydro-4-pyrimidincarboxamid [German] [ACD/IUPAC Name]
4-Pyrimidinecarboxamide, 2-[(4-ethoxyphenyl)amino]-N-(4-fluorophenyl)-1,4,5,6-tetrahydro-6-oxo- [ACD/Index Name]
4-pyrimidinecarboxamide, 2-[(4-ethoxyphenyl)amino]-N-(4-fluorophenyl)-3,4,5,6-tetrahydro-6-oxo-
{2-[(4-ethoxyphenyl)amino]-6-oxo(3,4,5-trihydropyrimidin-4-yl)}-N-(4-fluorophenyl)carboxamide
2-(4-ethoxyanilino)-N-(4-fluorophenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-4-carboxamide
2-(4-Ethoxy-phenylamino)-6-oxo-3,4,5,6-tetrahydro-pyrimidine-4-carboxylic acid (4-fluoro-phenyl)-amide
2-[(4-ethoxyphenyl)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

AJ-292/42598828 [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: 1.628
    Molar Refractivity: 97.5±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 3
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 1.64
    ACD/LogD (pH 5.5): 1.71
    ACD/BCF (pH 5.5): 11.82
    ACD/KOC (pH 5.5): 203.82
    ACD/LogD (pH 7.4): 1.71
    ACD/BCF (pH 7.4): 11.81
    ACD/KOC (pH 7.4): 203.79
    Polar Surface Area: 92 Å2
    Polarizability: 38.6±0.5 10-24cm3
    Surface Tension: 48.7±7.0 dyne/cm
    Molar Volume: 274.7±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) =  2.92

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  676.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  294.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.17E-016  (Modified Grain method)
    Subcooled liquid VP: 7.25E-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):  15.07
       log Kow used: 2.92 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  88.524 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.83E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.319E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.92  (KowWin est)
  Log Kaw used:  -15.396  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.316
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0797
   Biowin2 (Non-Linear Model)     :   0.0009
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6722  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.7064  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0662
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2971
 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):  9.67E-011 Pa (7.25E-013 mm Hg)
  Log Koa (Koawin est  ): 18.316
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.1E+004 
       Octanol/air (Koa) model:  5.08E+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 =  61.1703 E-12 cm3/molecule-sec
      Half-Life =     0.175 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.098 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    :  1.821E+004
      Log Koc:  4.260 

 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 = 1.545 (BCF = 35.09)
       log Kow used: 2.92 (estimated)

 Volatilization from Water:
    Henry LC:  9.83E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.146E+014  hours   (4.776E+012 days)
    Half-Life from Model Lake :  1.25E+015  hours   (5.21E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               5.06  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.95  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       5.77e-005       4.2          1000       
   Water     7.41            4.32e+003    1000       
   Soil      92.4            8.64e+003    1000       
   Sediment  0.171           3.89e+004    0          
     Persistence Time: 6.24e+003 hr

    Click to predict properties on the Chemicalize site


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