ChemSpider 2D Image | Ethyl 4-(3-ethoxy-4-hydroxyphenyl)-2-(4-ethyl-1-piperazinyl)-6-oxo-1,4,5,6-tetrahydro-5-pyrimidinecarboxylate | C21H30N4O5

Ethyl 4-(3-ethoxy-4-hydroxyphenyl)-2-(4-ethyl-1-piperazinyl)-6-oxo-1,4,5,6-tetrahydro-5-pyrimidinecarboxylate

  • Molecular FormulaC21H30N4O5
  • Average mass418.487 Da
  • Monoisotopic mass418.221619 Da
  • ChemSpider ID11991689

More details:

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

4-(3-Éthoxy-4-hydroxyphényl)-2-(4-éthyl-1-pipérazinyl)-6-oxo-1,4,5,6-tétrahydro-5-pyrimidinecarboxylate d'éthyle [French] [ACD/IUPAC Name]
5-Pyrimidinecarboxylic acid, 6-(3-ethoxy-4-hydroxyphenyl)-2-(4-ethyl-1-piperazinyl)-1,4,5,6-tetrahydro-4-oxo-, ethyl ester [ACD/Index Name]
Ethyl 4-(3-ethoxy-4-hydroxyphenyl)-2-(4-ethyl-1-piperazinyl)-6-oxo-1,4,5,6-tetrahydro-5-pyrimidinecarboxylate [ACD/IUPAC Name]
Ethyl-4-(3-ethoxy-4-hydroxyphenyl)-2-(4-ethyl-1-piperazinyl)-6-oxo-1,4,5,6-tetrahydro-5-pyrimidincarboxylat [German] [ACD/IUPAC Name]
6-(3-Ethoxy-4-hydroxy-phenyl)-2-(4-ethyl-piperazin-1-yl)-4-oxo-1,4,5,6-tetrahydro-pyrimidine-5-carboxylic acid ethyl ester
886187-71-9 [RN]
ethyl 4-(3-ethoxy-4-hydroxyphenyl)-2-(4-ethylpiperazin-1-yl)-6-oxo-1,4,5,6-tetrahydropyrimidine-5-carboxylate
ethyl 4-(3-ethoxy-4-hydroxyphenyl)-2-(4-ethylpiperazin-1-yl)-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate
ethyl 6-(3-ethoxy-4-hydroxyphenyl)-2-(4-ethylpiperazin-1-yl)-4-oxo-1,4,5,6-tetrahydropyrimidine-5-carboxylate

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.0 g/cm3
    Boiling Point: 556.2±0.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.0 mmHg at 25°C
    Enthalpy of Vaporization: 86.9±0.0 kJ/mol
    Flash Point: 290.2±0.0 °C
    Index of Refraction: 1.611
    Molar Refractivity: 110.5±0.0 cm3
    #H bond acceptors: 9
    #H bond donors: 2
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 0
    ACD/LogP: 0.16
    ACD/LogD (pH 5.5): -2.44
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -0.76
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 3.49
    Polar Surface Area: 104 Å2
    Polarizability: 43.8±0.0 10-24cm3
    Surface Tension: 48.9±0.0 dyne/cm
    Molar Volume: 318.1±0.0 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) =  -1.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  641.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  278.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.88E-016  (Modified Grain method)
    Subcooled liquid VP: 3.74E-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):  1.948e+004
       log Kow used: -1.08 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Esters
       Phenols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.84E-025  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.662E-020 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.08  (KowWin est)
  Log Kaw used:  -22.935  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.855
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7650
   Biowin2 (Non-Linear Model)     :   0.8889
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1580  (months      )
   Biowin4 (Primary Survey Model) :   3.3017  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2412
   Biowin6 (MITI Non-Linear Model):   0.0338
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6627
 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):  4.99E-011 Pa (3.74E-013 mm Hg)
  Log Koa (Koawin est  ): 21.855
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.02E+004 
       Octanol/air (Koa) model:  1.76E+009 
   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 = 360.6053 E-12 cm3/molecule-sec
      Half-Life =     0.030 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    21.356 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  2.374E+005
      Log Koc:  5.375 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.249E-005  L/mol-sec
  Kb Half-Life at pH 8:     675.915  years  
  Kb Half-Life at pH 7:    6759.149  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -1.08 (estimated)

 Volatilization from Water:
    Henry LC:  2.84E-025 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.217E+021  hours   (1.757E+020 days)
    Half-Life from Model Lake : 4.601E+022  hours   (1.917E+021 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       1.56e-011       0.712        1000       
   Water     49.4            1.44e+003    1000       
   Soil      50.5            2.88e+003    1000       
   Sediment  0.0961          1.3e+004     0          
     Persistence Time: 1.17e+003 hr

    Click to predict properties on the Chemicalize site


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