ChemSpider 2D Image | Methyl 3-{[(4-chlorophenyl)acetyl]amino}-4-(4-morpholinyl)benzoate | C20H21ClN2O4

Methyl 3-{[(4-chlorophenyl)acetyl]amino}-4-(4-morpholinyl)benzoate

  • Molecular FormulaC20H21ClN2O4
  • Average mass388.845 Da
  • Monoisotopic mass388.118988 Da
  • ChemSpider ID4966130

More details:






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

3-{[2-(4-Chlorophényl)acétyl]amino}-4-(4-morpholinyl)benzoate de méthyle [French] [ACD/IUPAC Name]
Benzoic acid, 3-[[2-(4-chlorophenyl)acetyl]amino]-4-(4-morpholinyl)-, methyl ester [ACD/Index Name]
Methyl 3-{[(4-chlorophenyl)acetyl]amino}-4-(4-morpholinyl)benzoate [ACD/IUPAC Name]
Methyl 3-{[(4-chlorophenyl)acetyl]amino}-4-(morpholin-4-yl)benzoate
Methyl-3-{[(4-chlorphenyl)acetyl]amino}-4-(4-morpholinyl)benzoat [German] [ACD/IUPAC Name]
3-[2-(4-Chloro-phenyl)-acetylamino]-4-morpholin-4-yl-benzoic acid methyl ester
895075-26-0 [RN]
AC1O5UQF
AGN-PC-0LTUFE
AKOS000463418
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 622.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 92.2±3.0 kJ/mol
Flash Point: 330.3±31.5 °C
Index of Refraction: 1.615
Molar Refractivity: 103.5±0.3 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.73
ACD/LogD (pH 5.5): 3.82
ACD/BCF (pH 5.5): 468.97
ACD/KOC (pH 5.5): 2838.95
ACD/LogD (pH 7.4): 3.82
ACD/BCF (pH 7.4): 470.67
ACD/KOC (pH 7.4): 2849.23
Polar Surface Area: 68 Å2
Polarizability: 41.0±0.5 10-24cm3
Surface Tension: 55.2±3.0 dyne/cm
Molar Volume: 296.4±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) =  3.47

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  541.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  231.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.44E-011  (Modified Grain method)
    Subcooled liquid VP: 2.42E-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):  3.879
       log Kow used: 3.47 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.0381 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.59E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.899E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.47  (KowWin est)
  Log Kaw used:  -13.975  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.445
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2664
   Biowin2 (Non-Linear Model)     :   0.0556
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8809  (months      )
   Biowin4 (Primary Survey Model) :   3.1895  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0296
   Biowin6 (MITI Non-Linear Model):   0.0078
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.6437
 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):  3.23E-007 Pa (2.42E-009 mm Hg)
  Log Koa (Koawin est  ): 17.445
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.3 
       Octanol/air (Koa) model:  6.84E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 102.0391 E-12 cm3/molecule-sec
      Half-Life =     0.105 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.258 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1443
      Log Koc:  3.159 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  8.507E-003  L/mol-sec
  Kb Half-Life at pH 8:       2.582  years  
  Kb Half-Life at pH 7:      25.816  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.974 (BCF = 94.28)
       log Kow used: 3.47 (estimated)

 Volatilization from Water:
    Henry LC:  2.59E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.458E+012  hours   (1.857E+011 days)
    Half-Life from Model Lake : 4.863E+013  hours   (2.026E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              12.37  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    12.19  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       7.04e-007       2.52         1000       
   Water     9.26            1.44e+003    1000       
   Soil      90              2.88e+003    1000       
   Sediment  0.739           1.3e+004     0          
     Persistence Time: 2.82e+003 hr




                    

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