ChemSpider 2D Image | N-(4-Ethoxyphenyl)-4-(4-hydroxy-3-methoxyphenyl)-6-methyl-2-oxo-1,2,3,4-tetrahydro-5-pyrimidinecarboxamide | C21H23N3O5

N-(4-Ethoxyphenyl)-4-(4-hydroxy-3-methoxyphenyl)-6-methyl-2-oxo-1,2,3,4-tetrahydro-5-pyrimidinecarboxamide

  • Molecular FormulaC21H23N3O5
  • Average mass397.424 Da
  • Monoisotopic mass397.163757 Da
  • ChemSpider ID2141727

More details:

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

5-Pyrimidinecarboxamide, N-(4-ethoxyphenyl)-1,2,3,4-tetrahydro-4-(4-hydroxy-3-methoxyphenyl)-6-methyl-2-oxo- [ACD/Index Name]
N-(4-Ethoxyphenyl)-4-(4-hydroxy-3-methoxyphenyl)-6-methyl-2-oxo-1,2,3,4-tetrahydro-5-pyrimidincarboxamid [German] [ACD/IUPAC Name]
N-(4-Ethoxyphenyl)-4-(4-hydroxy-3-methoxyphenyl)-6-methyl-2-oxo-1,2,3,4-tetrahydro-5-pyrimidinecarboxamide [ACD/IUPAC Name]
N-(4-Éthoxyphényl)-4-(4-hydroxy-3-méthoxyphényl)-6-méthyl-2-oxo-1,2,3,4-tétrahydro-5-pyrimidinecarboxamide [French] [ACD/IUPAC Name]
(4S)-N-(4-ethoxyphenyl)-4-(4-hydroxy-3-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
380644-46-2 [RN]
AC1MF61S
AGN-PC-0JZOX5
AKOS000507099
MolPort-001-964-509
More...

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

AE-848/12918201 [DBID]
BAS 01510166 [DBID]
BIM-0005663.P001 [DBID]
CBMicro_005743 [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: 623.5±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 95.7±3.0 kJ/mol
    Flash Point: 330.9±31.5 °C
    Index of Refraction: 1.611
    Molar Refractivity: 107.6±0.3 cm3
    #H bond acceptors: 8
    #H bond donors: 4
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 2.79
    ACD/LogD (pH 5.5): 1.93
    ACD/BCF (pH 5.5): 17.39
    ACD/KOC (pH 5.5): 268.79
    ACD/LogD (pH 7.4): 1.93
    ACD/BCF (pH 7.4): 17.33
    ACD/KOC (pH 7.4): 267.88
    Polar Surface Area: 109 Å2
    Polarizability: 42.7±0.5 10-24cm3
    Surface Tension: 52.4±3.0 dyne/cm
    Molar Volume: 310.0±3.0 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) =  1.96

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  638.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  277.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.9E-016  (Modified Grain method)
    Subcooled liquid VP: 4.78E-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):  67.06
       log Kow used: 1.96 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  622.95 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Phenols
       Acrylamides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.17E-024  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.160E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.96  (KowWin est)
  Log Kaw used:  -21.675  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.635
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1481
   Biowin2 (Non-Linear Model)     :   0.9958
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2068  (months      )
   Biowin4 (Primary Survey Model) :   3.6737  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2095
   Biowin6 (MITI Non-Linear Model):   0.0343
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1427
 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):  6.37E-011 Pa (4.78E-013 mm Hg)
  Log Koa (Koawin est  ): 23.635
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.71E+004 
       Octanol/air (Koa) model:  1.06E+011 
   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 = 112.3545 E-12 cm3/molecule-sec
      Half-Life =     0.095 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.142 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
   Reaction With Nitrate Radicals May Be Important!
   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    :  9573
      Log Koc:  3.981 

 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 = 0.811 (BCF = 6.466)
       log Kow used: 1.96 (estimated)

 Volatilization from Water:
    Henry LC:  5.17E-024 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.258E+020  hours   (9.407E+018 days)
    Half-Life from Model Lake : 2.463E+021  hours   (1.026E+020 days)

 Removal In Wastewater Treatment:
    Total removal:               2.21  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.12  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       1.39e-010       1.42         1000       
   Water     24              1.44e+003    1000       
   Soil      75.9            2.88e+003    1000       
   Sediment  0.0906          1.3e+004     0          
     Persistence Time: 1.86e+003 hr

    Click to predict properties on the Chemicalize site


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