ChemSpider 2D Image | Methyl N-({2-[(2,3-dichlorophenyl)amino]-2-oxoethoxy}acetyl)phenylalaninate | C20H20Cl2N2O5

Methyl N-({2-[(2,3-dichlorophenyl)amino]-2-oxoethoxy}acetyl)phenylalaninate

  • Molecular FormulaC20H20Cl2N2O5
  • Average mass439.289 Da
  • Monoisotopic mass438.074921 Da
  • ChemSpider ID2917175

More details:

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

Methyl N-({2-[(2,3-dichlorophenyl)amino]-2-oxoethoxy}acetyl)phenylalaninate [ACD/IUPAC Name]
Methyl-N-({2-[(2,3-dichlorphenyl)amino]-2-oxoethoxy}acetyl)phenylalaninat [German] [ACD/IUPAC Name]
N-(2-{2-[(2,3-Dichlorophényl)amino]-2-oxoéthoxy}acétyl)phénylalaninate de méthyle [French] [ACD/IUPAC Name]
Phenylalanine, N-[2-[2-[(2,3-dichlorophenyl)amino]-2-oxoethoxy]acetyl]-, methyl ester [ACD/Index Name]
1093424-12-4 [RN]
2-{2-[(2,3-Dichloro-phenylcarbamoyl)-methoxy]-acetylamino}-3-phenyl-propionic acid methyl ester
methyl 2-(2-(2-((2,3-dichlorophenyl)amino)-2-oxoethoxy)acetamido)-3-phenylpropanoate
methyl 2-[[2-[2-(2,3-dichloroanilino)-2-oxoethoxy]acetyl]amino]-3-phenylpropanoate

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 656.0±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.0 mmHg at 25°C
    Enthalpy of Vaporization: 96.6±3.0 kJ/mol
    Flash Point: 350.5±31.5 °C
    Index of Refraction: 1.596
    Molar Refractivity: 109.7±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 2
    #Freely Rotating Bonds: 10
    #Rule of 5 Violations: 0
    ACD/LogP: 3.56
    ACD/LogD (pH 5.5): 3.49
    ACD/BCF (pH 5.5): 265.69
    ACD/KOC (pH 5.5): 1892.21
    ACD/LogD (pH 7.4): 3.49
    ACD/BCF (pH 7.4): 265.67
    ACD/KOC (pH 7.4): 1892.12
    Polar Surface Area: 94 Å2
    Polarizability: 43.5±0.5 10-24cm3
    Surface Tension: 52.7±3.0 dyne/cm
    Molar Volume: 322.3±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) =  2.67

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  624.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  270.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.32E-014  (Modified Grain method)
    Subcooled liquid VP: 1.68E-011 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):  9.096
       log Kow used: 2.67 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  242.37 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.35E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.110E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.67  (KowWin est)
  Log Kaw used:  -12.660  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.330
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6034
   Biowin2 (Non-Linear Model)     :   0.7592
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7855  (months      )
   Biowin4 (Primary Survey Model) :   3.4497  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0747
   Biowin6 (MITI Non-Linear Model):   0.0076
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0501
 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):  2.24E-009 Pa (1.68E-011 mm Hg)
  Log Koa (Koawin est  ): 15.330
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.34E+003 
       Octanol/air (Koa) model:  525 
   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 =  25.8407 E-12 cm3/molecule-sec
      Half-Life =     0.414 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.967 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    :  828
      Log Koc:  2.918 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.628E-002  L/mol-sec
  Kb Half-Life at pH 8:     173.333  days   
  Kb Half-Life at pH 7:       4.746  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.357 (BCF = 22.77)
       log Kow used: 2.67 (estimated)

 Volatilization from Water:
    Henry LC:  5.35E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.294E+011  hours   (9.557E+009 days)
    Half-Life from Model Lake : 2.502E+012  hours   (1.043E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               3.68  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.58  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       0.00289         9.93         1000       
   Water     13              1.44e+003    1000       
   Soil      86.9            2.88e+003    1000       
   Sediment  0.156           1.3e+004     0          
     Persistence Time: 2.48e+003 hr

    Click to predict properties on the Chemicalize site


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