ChemSpider 2D Image | Methyl 5-{[(4-methoxyphenoxy)acetyl]amino}-2-(4-morpholinyl)benzoate | C21H24N2O6

Methyl 5-{[(4-methoxyphenoxy)acetyl]amino}-2-(4-morpholinyl)benzoate

  • Molecular FormulaC21H24N2O6
  • Average mass400.425 Da
  • Monoisotopic mass400.163422 Da
  • ChemSpider ID4964959

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

5-{[2-(4-Méthoxyphénoxy)acétyl]amino}-2-(4-morpholinyl)benzoate de méthyle [French] [ACD/IUPAC Name]
Benzoic acid, 5-[[2-(4-methoxyphenoxy)acetyl]amino]-2-(4-morpholinyl)-, methyl ester [ACD/Index Name]
Methyl 5-{[(4-methoxyphenoxy)acetyl]amino}-2-(4-morpholinyl)benzoate [ACD/IUPAC Name]
Methyl-5-{[(4-methoxyphenoxy)acetyl]amino}-2-(4-morpholinyl)benzoat [German] [ACD/IUPAC Name]
5-[2-(4-Methoxy-phenoxy)-acetylamino]-2-morpholin-4-yl-benzoic acid methyl ester
767314-53-4 [RN]
benzoic acid, 5-[[(4-methoxyphenoxy)acetyl]amino]-2-(4-morpholinyl)-, methyl ester
methyl 5-(2-(4-methoxyphenoxy)acetamido)-2-morpholinobenzoate
methyl 5-[[2-(4-methoxyphenoxy)acetyl]amino]-2-morpholin-4-ylbenzoate
METHYL 5-[2-(4-METHOXYPHENOXY)ACETAMIDO]-2-(MORPHOLIN-4-YL)BENZOATE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC04710831 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 654.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 96.4±3.0 kJ/mol
Flash Point: 349.5±31.5 °C
Index of Refraction: 1.592
Molar Refractivity: 107.0±0.3 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 2.17
ACD/LogD (pH 5.5): 2.13
ACD/BCF (pH 5.5): 23.94
ACD/KOC (pH 5.5): 329.88
ACD/LogD (pH 7.4): 2.16
ACD/BCF (pH 7.4): 26.01
ACD/KOC (pH 7.4): 358.45
Polar Surface Area: 86 Å2
Polarizability: 42.4±0.5 10-24cm3
Surface Tension: 52.2±3.0 dyne/cm
Molar Volume: 316.1±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) =  3.89

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  558.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  239.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.2E-012  (Modified Grain method)
    Subcooled liquid VP: 8.84E-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):  1.453
       log Kow used: 3.89 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  18.945 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.85E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.523E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.89  (KowWin est)
  Log Kaw used:  -15.494  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.384
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6524
   Biowin2 (Non-Linear Model)     :   0.9497
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0206  (months      )
   Biowin4 (Primary Survey Model) :   3.5609  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4850
   Biowin6 (MITI Non-Linear Model):   0.1483
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8172
 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):  1.18E-007 Pa (8.84E-010 mm Hg)
  Log Koa (Koawin est  ): 19.384
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  25.5 
       Octanol/air (Koa) model:  5.94E+006 
   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 = 123.3713 E-12 cm3/molecule-sec
      Half-Life =     0.087 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.040 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    :  266.1
      Log Koc:  2.425 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.104E-001  L/mol-sec
  Kb Half-Life at pH 8:      72.691  days   
  Kb Half-Life at pH 7:       1.990  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.295 (BCF = 197)
       log Kow used: 3.89 (estimated)

 Volatilization from Water:
    Henry LC:  7.85E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.492E+014  hours   (6.219E+012 days)
    Half-Life from Model Lake : 1.628E+015  hours   (6.784E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              25.31  percent
    Total biodegradation:        0.28  percent
    Total sludge adsorption:    25.02  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       5.93e-008       2.08         1000       
   Water     8.63            1.44e+003    1000       
   Soil      89.4            2.88e+003    1000       
   Sediment  1.97            1.3e+004     0          
     Persistence Time: 2.9e+003 hr




                    

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