ChemSpider 2D Image | 4-{[2,5-Bis(ethoxycarbonyl)phenyl]amino}-4-oxobutanoic acid | C16H19NO7

4-{[2,5-Bis(ethoxycarbonyl)phenyl]amino}-4-oxobutanoic acid

  • Molecular FormulaC16H19NO7
  • Average mass337.325 Da
  • Monoisotopic mass337.116150 Da
  • ChemSpider ID4271758

More details:

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

1,4-Benzenedicarboxylic acid, 2-[(3-carboxy-1-oxopropyl)amino]-, 1,4-diethyl ester [ACD/Index Name]
4-{[2,5-Bis(ethoxycarbonyl)phenyl]amino}-4-oxobutanoic acid [ACD/IUPAC Name]
4-{[2,5-Bis(ethoxycarbonyl)phenyl]amino}-4-oxobutansäure [German] [ACD/IUPAC Name]
Acide 4-{[2,5-bis(éthoxycarbonyl)phényl]amino}-4-oxobutanoïque [French] [ACD/IUPAC Name]
3-{[2,5-bis(ethoxycarbonyl)phenyl]carbamoyl}propanoic acid
3-{N-[2,5-bis(ethoxycarbonyl)phenyl]carbamoyl}propanoic acid
4-((2,5-bis(ethoxycarbonyl)phenyl)amino)-4-oxobutanoic acid
4-[2,5-bis(ethoxycarbonyl)anilino]-4-oxobutanoic acid
522618-55-9 [RN]
MFCD03465400

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 583.1±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 91.7±3.0 kJ/mol
    Flash Point: 306.4±30.1 °C
    Index of Refraction: 1.564
    Molar Refractivity: 84.2±0.3 cm3
    #H bond acceptors: 8
    #H bond donors: 2
    #Freely Rotating Bonds: 10
    #Rule of 5 Violations: 0
    ACD/LogP: 3.20
    ACD/LogD (pH 5.5): 1.54
    ACD/BCF (pH 5.5): 4.68
    ACD/KOC (pH 5.5): 50.47
    ACD/LogD (pH 7.4): -0.26
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 119 Å2
    Polarizability: 33.4±0.5 10-24cm3
    Surface Tension: 53.9±3.0 dyne/cm
    Molar Volume: 259.0±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) =  2.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  505.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  215.02  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.92E-010  (Modified Grain method)
    Subcooled liquid VP: 2.03E-008 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):  82.11
       log Kow used: 2.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9406.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.46E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.038E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.29  (KowWin est)
  Log Kaw used:  -15.739  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.029
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2182
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0445  (weeks       )
   Biowin4 (Primary Survey Model) :   4.4100  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9270
   Biowin6 (MITI Non-Linear Model):   0.8602
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4572
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  2.71E-006 Pa (2.03E-008 mm Hg)
  Log Koa (Koawin est  ): 18.029
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.11 
       Octanol/air (Koa) model:  2.62E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.976 
       Mackay model           :  0.989 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   8.3441 E-12 cm3/molecule-sec
      Half-Life =     1.282 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    15.382 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.982 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.704E-001  L/mol-sec
  Kb Half-Life at pH 8:      21.657  days   
  Kb Half-Life at pH 7:     216.567  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 2.29 (estimated)

 Volatilization from Water:
    Henry LC:  4.46E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.411E+014  hours   (1.005E+013 days)
    Half-Life from Model Lake :  2.63E+015  hours   (1.096E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               2.62  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.52  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       5.19e-009       30.8         1000       
   Water     20.1            360          1000       
   Soil      79.8            720          1000       
   Sediment  0.102           3.24e+003    0          
     Persistence Time: 738 hr

    Click to predict properties on the Chemicalize site


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