ChemSpider 2D Image | Methyl 5-{[(2,4-dichlorophenoxy)acetyl]amino}-2-(4-morpholinyl)benzoate | C20H20Cl2N2O5

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

  • Molecular FormulaC20H20Cl2N2O5
  • Average mass439.289 Da
  • Monoisotopic mass438.074921 Da
  • ChemSpider ID12790549

More details:

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

5-{[2-(2,4-Dichlorophénoxy)acétyl]amino}-2-(4-morpholinyl)benzoate de méthyle [French] [ACD/IUPAC Name]
Benzoic acid, 5-[[2-(2,4-dichlorophenoxy)acetyl]amino]-2-(4-morpholinyl)-, methyl ester [ACD/Index Name]
Methyl 5-{[(2,4-dichlorophenoxy)acetyl]amino}-2-(4-morpholinyl)benzoate [ACD/IUPAC Name]
Methyl-5-{[(2,4-dichlorphenoxy)acetyl]amino}-2-(4-morpholinyl)benzoat [German] [ACD/IUPAC Name]
5-[2-(2,4-Dichloro-phenoxy)-acetylamino]-2-morpholin-4-yl-benzoic acid methyl ester
767348-19-6 [RN]
methyl 5-(2-(2,4-dichlorophenoxy)acetamido)-2-morpholinobenzoate
methyl 5-[[2-(2,4-dichlorophenoxy)acetyl]amino]-2-morpholin-4-ylbenzoate
methyl 5-{[(2,4-dichlorophenoxy)acetyl]amino}-2-(morpholin-4-yl)benzoate

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 669.0±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.0 mmHg at 25°C
    Enthalpy of Vaporization: 98.3±3.0 kJ/mol
    Flash Point: 358.4±31.5 °C
    Index of Refraction: 1.614
    Molar Refractivity: 110.1±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 3.45
    ACD/LogD (pH 5.5): 3.84
    ACD/BCF (pH 5.5): 482.17
    ACD/KOC (pH 5.5): 2833.92
    ACD/LogD (pH 7.4): 3.88
    ACD/BCF (pH 7.4): 521.69
    ACD/KOC (pH 7.4): 3066.19
    Polar Surface Area: 77 Å2
    Polarizability: 43.7±0.5 10-24cm3
    Surface Tension: 56.2±3.0 dyne/cm
    Molar Volume: 316.0±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) =  5.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  572.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  246.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.55E-012  (Modified Grain method)
    Subcooled liquid VP: 3.91E-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):  0.07722
       log Kow used: 5.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.8252 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.29E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.160E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.10  (KowWin est)
  Log Kaw used:  -14.526  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.626
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1372
   Biowin2 (Non-Linear Model)     :   0.0200
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5796  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0970  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1778
   Biowin6 (MITI Non-Linear Model):   0.0084
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.6248
 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):  5.21E-008 Pa (3.91E-010 mm Hg)
  Log Koa (Koawin est  ): 19.626
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  57.5 
       Octanol/air (Koa) model:  1.04E+007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 105.7737 E-12 cm3/molecule-sec
      Half-Life =     0.101 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.213 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1001
      Log Koc:  3.000 

 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 = 3.225 (BCF = 1678)
       log Kow used: 5.10 (estimated)

 Volatilization from Water:
    Henry LC:  7.29E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.683E+013  hours   (7.014E+011 days)
    Half-Life from Model Lake : 1.836E+014  hours   (7.651E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              80.63  percent
    Total biodegradation:        0.70  percent
    Total sludge adsorption:    79.94  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       3.84e-007       2.43         1000       
   Water     2.73            4.32e+003    1000       
   Soil      80.8            8.64e+003    1000       
   Sediment  16.5            3.89e+004    0          
     Persistence Time: 9.74e+003 hr

    Click to predict properties on the Chemicalize site


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