ChemSpider 2D Image | 2-(4-Ethyl-2-oxo-3-morpholinyl)-N-(4-phenoxyphenyl)acetamide | C20H22N2O4

2-(4-Ethyl-2-oxo-3-morpholinyl)-N-(4-phenoxyphenyl)acetamide

  • Molecular FormulaC20H22N2O4
  • Average mass354.400 Da
  • Monoisotopic mass354.157959 Da
  • ChemSpider ID11753648

More details:

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

2-(4-Ethyl-2-oxo-3-morpholinyl)-N-(4-phenoxyphenyl)acetamid [German] [ACD/IUPAC Name]
2-(4-Ethyl-2-oxo-3-morpholinyl)-N-(4-phenoxyphenyl)acetamide [ACD/IUPAC Name]
2-(4-Éthyl-2-oxo-3-morpholinyl)-N-(4-phénoxyphényl)acétamide [French] [ACD/IUPAC Name]
3-Morpholineacetamide, 4-ethyl-2-oxo-N-(4-phenoxyphenyl)- [ACD/Index Name]
1042973-98-7 [RN]
2-(4-ethyl-2-oxomorpholin-3-yl)-N-(4-phenoxyphenyl)acetamide
2-(4-Ethyl-2-oxo-morpholin-3-yl)-N-(4-phenoxy-phenyl)-acetamide

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 588.5±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 87.8±3.0 kJ/mol
    Flash Point: 309.7±28.7 °C
    Index of Refraction: 1.587
    Molar Refractivity: 98.1±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 2.71
    ACD/LogD (pH 5.5): 2.52
    ACD/BCF (pH 5.5): 43.51
    ACD/KOC (pH 5.5): 459.00
    ACD/LogD (pH 7.4): 2.70
    ACD/BCF (pH 7.4): 66.27
    ACD/KOC (pH 7.4): 699.00
    Polar Surface Area: 68 Å2
    Polarizability: 38.9±0.5 10-24cm3
    Surface Tension: 48.6±3.0 dyne/cm
    Molar Volume: 291.8±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) =  1.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  559.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  240.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.91E-012  (Modified Grain method)
    Subcooled liquid VP: 8.34E-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):  231.1
       log Kow used: 1.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  289.06 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.47E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.890E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.64  (KowWin est)
  Log Kaw used:  -12.996  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.636
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0179
   Biowin2 (Non-Linear Model)     :   0.9986
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2111  (months      )
   Biowin4 (Primary Survey Model) :   3.5648  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4636
   Biowin6 (MITI Non-Linear Model):   0.1698
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3256
 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):  1.11E-007 Pa (8.34E-010 mm Hg)
  Log Koa (Koawin est  ): 14.636
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  27 
       Octanol/air (Koa) model:  106 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 127.3869 E-12 cm3/molecule-sec
      Half-Life =     0.084 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.008 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  2741
      Log Koc:  3.438 

 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 = 0.564 (BCF = 3.663)
       log Kow used: 1.64 (estimated)

 Volatilization from Water:
    Henry LC:  2.47E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.462E+011  hours   (1.859E+010 days)
    Half-Life from Model Lake : 4.868E+012  hours   (2.028E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               2.02  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.93  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       3.63e-005       2.02         1000       
   Water     31.5            1.44e+003    1000       
   Soil      68.5            2.88e+003    1000       
   Sediment  0.0883          1.3e+004     0          
     Persistence Time: 1.59e+003 hr

    Click to predict properties on the Chemicalize site


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