ChemSpider 2D Image | 2-Ethoxyethyl 4-[4-(benzyloxy)phenyl]-6-methyl-2-oxo-1,2,3,4-tetrahydro-5-pyrimidinecarboxylate | C23H26N2O5

2-Ethoxyethyl 4-[4-(benzyloxy)phenyl]-6-methyl-2-oxo-1,2,3,4-tetrahydro-5-pyrimidinecarboxylate

  • Molecular FormulaC23H26N2O5
  • Average mass410.463 Da
  • Monoisotopic mass410.184174 Da
  • ChemSpider ID2676600

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

2-Ethoxyethyl 4-[4-(benzyloxy)phenyl]-6-methyl-2-oxo-1,2,3,4-tetrahydro-5-pyrimidinecarboxylate [ACD/IUPAC Name]
2-ethoxyethyl 4-[4-(benzyloxy)phenyl]-6-methyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate
2-Ethoxyethyl-4-[4-(benzyloxy)phenyl]-6-methyl-2-oxo-1,2,3,4-tetrahydro-5-pyrimidincarboxylat [German] [ACD/IUPAC Name]
4-[4-(Benzyloxy)phényl]-6-méthyl-2-oxo-1,2,3,4-tétrahydro-5-pyrimidinecarboxylate de 2-éthoxyéthyle [French] [ACD/IUPAC Name]
5-Pyrimidinecarboxylic acid, 1,2,3,4-tetrahydro-6-methyl-2-oxo-4-[4-(phenylmethoxy)phenyl]-, 2-ethoxyethyl ester [ACD/Index Name]
295344-01-3 [RN]
2-ethoxyethyl 4-methyl-2-oxo-6-[4-(phenylmethoxy)phenyl]-1,3,6-trihydropyrimid ine-5-carboxylate
2-ethoxyethyl 4-methyl-2-oxo-6-[4-(phenylmethoxy)phenyl]-1,3,6-trihydropyrimidine-5-carboxylate
2-ethoxyethyl 6-[4-(benzyloxy)phenyl]-2-hydroxy-4-methyl-1,6-dihydropyrimidine-5-carboxylate
2-ethoxyethyl 6-methyl-2-oxo-4-(4-phenylmethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A0815/0038158 [DBID]
AG-690/33368020 [DBID]
ChemDiv1_000077 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

    Density: 1.2±0.1 g/cm3
    Boiling Point: 555.9±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 83.7±3.0 kJ/mol
    Flash Point: 290.0±30.1 °C
    Index of Refraction: 1.558
    Molar Refractivity: 111.8±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 2
    #Freely Rotating Bonds: 10
    #Rule of 5 Violations: 0
    ACD/LogP: 3.58
    ACD/LogD (pH 5.5): 3.56
    ACD/BCF (pH 5.5): 299.98
    ACD/KOC (pH 5.5): 2064.01
    ACD/LogD (pH 7.4): 3.56
    ACD/BCF (pH 7.4): 299.91
    ACD/KOC (pH 7.4): 2063.50
    Polar Surface Area: 86 Å2
    Polarizability: 44.3±0.5 10-24cm3
    Surface Tension: 44.0±3.0 dyne/cm
    Molar Volume: 346.7±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) =  3.32
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  556.39  (Adapted Stein & Brown method)
        Melting Pt (deg C):  238.94  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  4.87E-012  (Modified Grain method)
        Subcooled liquid VP: 9.97E-010 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):  3.822
           log Kow used: 3.32 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  7.7478 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Acrylates
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   2.99E-017  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  6.882E-013 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  3.32  (KowWin est)
      Log Kaw used:  -14.913  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  18.233
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.6389
       Biowin2 (Non-Linear Model)     :   0.8673
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.3875  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.5568  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.1890
       Biowin6 (MITI Non-Linear Model):   0.0424
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.2326
     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):  1.33E-007 Pa (9.97E-010 mm Hg)
      Log Koa (Koawin est  ): 18.233
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  22.6 
           Octanol/air (Koa) model:  4.2E+005 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.999 
           Mackay model           :  0.999 
           Octanol/air (Koa) model:  1 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  84.6291 E-12 cm3/molecule-sec
          Half-Life =     0.126 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     1.517 Hrs
       Ozone Reaction:
          OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec
          Half-Life =     0.084 Days (at 7E11 mol/cm3)
          Half-Life =      2.015 Hrs
       Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  4806
          Log Koc:  3.682 
    
     Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
      Total Kb for pH > 8 at 25 deg C :  4.257E-003  L/mol-sec
      Kb Half-Life at pH 8:       5.159  years  
      Kb Half-Life at pH 7:      51.593  years  
    
     Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
       Log BCF from regression-based method = 1.859 (BCF = 72.36)
           log Kow used: 3.32 (estimated)
    
     Volatilization from Water:
        Henry LC:  2.99E-017 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 3.967E+013  hours   (1.653E+012 days)
        Half-Life from Model Lake : 4.328E+014  hours   (1.803E+013 days)
    
     Removal In Wastewater Treatment:
        Total removal:               9.54  percent
        Total biodegradation:        0.16  percent
        Total sludge adsorption:     9.39  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       3.17e-007       1.21         1000       
       Water     11.9            900          1000       
       Soil      87.5            1.8e+003     1000       
       Sediment  0.566           8.1e+003     0          
         Persistence Time: 1.82e+003 hr
    
    
    
    
                        

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