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ChemSpider 2D Image | Ethyl 4-{[(4-ethyl-2-oxo-3-morpholinyl)acetyl]amino}benzoate | C17H22N2O5

Ethyl 4-{[(4-ethyl-2-oxo-3-morpholinyl)acetyl]amino}benzoate

  • Molecular FormulaC17H22N2O5
  • Average mass334.367 Da
  • Monoisotopic mass334.152863 Da
  • ChemSpider ID12266045

More details:






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

4-{[2-(4-Éthyl-2-oxo-3-morpholinyl)acétyl]amino}benzoate d'éthyle [French] [ACD/IUPAC Name]
Benzoic acid, 4-[[2-(4-ethyl-2-oxo-3-morpholinyl)acetyl]amino]-, ethyl ester [ACD/Index Name]
Ethyl 4-{[(4-ethyl-2-oxo-3-morpholinyl)acetyl]amino}benzoate [ACD/IUPAC Name]
Ethyl-4-{[(4-ethyl-2-oxo-3-morpholinyl)acetyl]amino}benzoat [German] [ACD/IUPAC Name]
1032122-49-8 [RN]
4-[2-(4-Ethyl-2-oxo-morpholin-3-yl)-acetylamino]-benzoic acid ethyl ester
benzoic acid, 4-[[(4-ethyl-2-oxo-3-morpholinyl)acetyl]amino]-, ethyl ester
c17h22n2o5
ethyl 4-[[2-(4-ethyl-2-oxomorpholin-3-yl)acetyl]amino]benzoate
ethyl 4-{[(4-ethyl-2-oxomorpholin-3-yl)acetyl]amino}benzoate

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

Density: 1.2±0.1 g/cm3
Boiling Point: 573.8±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 86.0±3.0 kJ/mol
Flash Point: 300.8±28.7 °C
Index of Refraction: 1.552
Molar Refractivity: 88.0±0.3 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 1.90
ACD/LogD (pH 5.5): 1.38
ACD/BCF (pH 5.5): 5.95
ACD/KOC (pH 5.5): 110.29
ACD/LogD (pH 7.4): 1.57
ACD/BCF (pH 7.4): 9.10
ACD/KOC (pH 7.4): 168.81
Polar Surface Area: 85 Å2
Polarizability: 34.9±0.5 10-24cm3
Surface Tension: 47.1±3.0 dyne/cm
Molar Volume: 275.6±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) =  0.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  524.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  223.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.95E-011  (Modified Grain method)
    Subcooled liquid VP: 6.68E-009 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):  206.1
       log Kow used: 0.31 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  15108 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 :   9.66E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.057E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.31  (KowWin est)
  Log Kaw used:  -13.403  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.713
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9416
   Biowin2 (Non-Linear Model)     :   0.9990
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4317  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7407  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6805
   Biowin6 (MITI Non-Linear Model):   0.4907
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1264
 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):  8.91E-007 Pa (6.68E-009 mm Hg)
  Log Koa (Koawin est  ): 13.713
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.37 
       Octanol/air (Koa) model:  12.7 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.992 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 115.7255 E-12 cm3/molecule-sec
      Half-Life =     0.092 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.109 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  152.6
      Log Koc:  2.184 

 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: 0.31 (estimated)

 Volatilization from Water:
    Henry LC:  9.66E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.108E+012  hours   (4.618E+010 days)
    Half-Life from Model Lake : 1.209E+013  hours   (5.038E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       2.62e-006       2.22         1000       
   Water     45.1            900          1000       
   Soil      54.8            1.8e+003     1000       
   Sediment  0.0883          8.1e+003     0          
     Persistence Time: 991 hr




                    

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