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ChemSpider 2D Image | 2-(4-Ethyl-2-oxo-3-morpholinyl)-N-(4-ethylphenyl)acetamide | C16H22N2O3

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

  • Molecular FormulaC16H22N2O3
  • Average mass290.358 Da
  • Monoisotopic mass290.163055 Da
  • ChemSpider ID12265847

More details:






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

2-(4-Ethyl-2-oxo-3-morpholinyl)-N-(4-ethylphenyl)acetamid [German] [ACD/IUPAC Name]
2-(4-Ethyl-2-oxo-3-morpholinyl)-N-(4-ethylphenyl)acetamide [ACD/IUPAC Name]
2-(4-Éthyl-2-oxo-3-morpholinyl)-N-(4-éthylphényl)acétamide [French] [ACD/IUPAC Name]
3-Morpholineacetamide, 4-ethyl-N-(4-ethylphenyl)-2-oxo- [ACD/Index Name]
1025385-96-9 [RN]
2-(4-ethyl-2-oxomorpholin-3-yl)-N-(4-ethylphenyl)acetamide
2-(4-Ethyl-2-oxo-morpholin-3-yl)-N-(4-ethyl-phenyl)-acetamide

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

Density: 1.1±0.1 g/cm3
Boiling Point: 522.3±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 79.6±3.0 kJ/mol
Flash Point: 269.7±28.7 °C
Index of Refraction: 1.552
Molar Refractivity: 81.2±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 1.65
ACD/LogD (pH 5.5): 1.28
ACD/BCF (pH 5.5): 4.99
ACD/KOC (pH 5.5): 97.22
ACD/LogD (pH 7.4): 1.47
ACD/BCF (pH 7.4): 7.65
ACD/KOC (pH 7.4): 149.01
Polar Surface Area: 59 Å2
Polarizability: 32.2±0.5 10-24cm3
Surface Tension: 44.6±3.0 dyne/cm
Molar Volume: 254.0±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) =  0.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  486.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  206.25  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.28E-010  (Modified Grain method)
    Subcooled liquid VP: 6.05E-008 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):  4099
       log Kow used: 0.62 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2614.2 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 :   1.65E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.786E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.62  (KowWin est)
  Log Kaw used:  -11.171  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.791
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8431
   Biowin2 (Non-Linear Model)     :   0.9822
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3139  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5067  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3626
   Biowin6 (MITI Non-Linear Model):   0.1459
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4460
 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):  8.07E-006 Pa (6.05E-008 mm Hg)
  Log Koa (Koawin est  ): 11.791
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.372 
       Octanol/air (Koa) model:  0.152 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.931 
       Mackay model           :  0.967 
       Octanol/air (Koa) model:  0.924 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 126.2785 E-12 cm3/molecule-sec
      Half-Life =     0.085 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.016 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.949 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  552.6
      Log Koc:  2.742 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.62 (estimated)

 Volatilization from Water:
    Henry LC:  1.65E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.047E+009  hours   (2.519E+008 days)
    Half-Life from Model Lake : 6.596E+010  hours   (2.748E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       4.67e-005       2.03         1000       
   Water     43.8            900          1000       
   Soil      56.1            1.8e+003     1000       
   Sediment  0.0875          8.1e+003     0          
     Persistence Time: 1.01e+003 hr




                    

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