ChemSpider 2D Image | Ethyl 4-(4-methoxyphenoxy)-2-phenyl-5-pyrimidinecarboxylate | C20H18N2O4

Ethyl 4-(4-methoxyphenoxy)-2-phenyl-5-pyrimidinecarboxylate

  • Molecular FormulaC20H18N2O4
  • Average mass350.368 Da
  • Monoisotopic mass350.126648 Da
  • ChemSpider ID1216483

More details:






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

4-(4-Méthoxyphénoxy)-2-phényl-5-pyrimidinecarboxylate d'éthyle [French] [ACD/IUPAC Name]
5-Pyrimidinecarboxylic acid, 4-(4-methoxyphenoxy)-2-phenyl-, ethyl ester [ACD/Index Name]
Ethyl 4-(4-methoxyphenoxy)-2-phenyl-5-pyrimidinecarboxylate [ACD/IUPAC Name]
Ethyl-4-(4-methoxyphenoxy)-2-phenyl-5-pyrimidincarboxylat [German] [ACD/IUPAC Name]
4-(4-methoxyphenoxy)-2-phenyl-pyrimidine-5-carboxylic acid ethyl ester
477854-83-4 [RN]
ethyl 4-(4-methoxyphenoxy)-2-phenylpyrimidine-5-carboxylate
MFCD02082566 [MDL number]

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

Bionet1_003656 [DBID]
ZINC01386428 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 432.2±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 68.8±3.0 kJ/mol
    Flash Point: 215.2±28.7 °C
    Index of Refraction: 1.580
    Molar Refractivity: 96.6±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 4.05
    ACD/LogD (pH 5.5): 3.70
    ACD/BCF (pH 5.5): 380.66
    ACD/KOC (pH 5.5): 2447.65
    ACD/LogD (pH 7.4): 3.70
    ACD/BCF (pH 7.4): 380.66
    ACD/KOC (pH 7.4): 2447.68
    Polar Surface Area: 71 Å2
    Polarizability: 38.3±0.5 10-24cm3
    Surface Tension: 47.4±3.0 dyne/cm
    Molar Volume: 290.2±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) =  3.33
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  476.45  (Adapted Stein & Brown method)
        Melting Pt (deg C):  201.60  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  1.47E-009  (Modified Grain method)
        Subcooled liquid VP: 1.08E-007 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):  8.863
           log Kow used: 3.33 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  14.387 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Esters
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   2.26E-011  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  7.646E-011 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  3.33  (KowWin est)
      Log Kaw used:  -9.034  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  12.364
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   1.1468
       Biowin2 (Non-Linear Model)     :   0.9998
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.4709  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.7303  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.5364
       Biowin6 (MITI Non-Linear Model):   0.3041
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.4947
     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):  1.44E-005 Pa (1.08E-007 mm Hg)
      Log Koa (Koawin est  ): 12.364
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.208 
           Octanol/air (Koa) model:  0.568 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.883 
           Mackay model           :  0.943 
           Octanol/air (Koa) model:  0.978 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  27.4198 E-12 cm3/molecule-sec
          Half-Life =     0.390 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     4.681 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.913 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  6604
          Log Koc:  3.820 
    
     Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
      Total Kb for pH > 8 at 25 deg C :  3.776E-002  L/mol-sec
      Kb Half-Life at pH 8:     212.462  days   
      Kb Half-Life at pH 7:       5.817  years  
    
     Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
       Log BCF from regression-based method = 1.863 (BCF = 72.88)
           log Kow used: 3.33 (estimated)
    
     Volatilization from Water:
        Henry LC:  2.26E-011 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 4.849E+007  hours   (2.021E+006 days)
        Half-Life from Model Lake :  5.29E+008  hours   (2.204E+007 days)
    
     Removal In Wastewater Treatment:
        Total removal:               9.71  percent
        Total biodegradation:        0.16  percent
        Total sludge adsorption:     9.55  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       0.00201         9.36         1000       
       Water     11.9            900          1000       
       Soil      87.5            1.8e+003     1000       
       Sediment  0.58            8.1e+003     0          
         Persistence Time: 1.82e+003 hr
    
    
    
    
                        

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