ChemSpider 2D Image | 2-(4-Nitrophenyl)-2-oxoethyl N-benzoylglycinate | C17H14N2O6

2-(4-Nitrophenyl)-2-oxoethyl N-benzoylglycinate

  • Molecular FormulaC17H14N2O6
  • Average mass342.303 Da
  • Monoisotopic mass342.085175 Da
  • ChemSpider ID1619704

More details:

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

2-(4-Nitrophenyl)-2-oxoethyl N-benzoylglycinate [ACD/IUPAC Name]
2-(4-Nitrophenyl)-2-oxoethyl-N-benzoylglycinat [German] [ACD/IUPAC Name]
Glycine, N-benzoyl-, 2-(4-nitrophenyl)-2-oxoethyl ester [ACD/Index Name]
N-Benzoylglycinate de 2-(4-nitrophényl)-2-oxoéthyle [French] [ACD/IUPAC Name]
[2-(4-nitrophenyl)-2-oxoethyl] 2-benzamidoacetate
101445-13-0 [RN]
2-(4-NITROPHENYL)-2-OXOETHYL 2-(PHENYLFORMAMIDO)ACETATE
2-(4-nitrophenyl)-2-oxoethyl 2-benzamidoacetate
2-(4-nitrophenyl)-2-oxoethyl N-(phenylcarbonyl)glycinate
Benzoylamino-acetic acid 2-(4-nitro-phenyl)-2-oxo-ethyl ester

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

ZINC02749862 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 602.6±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 89.6±3.0 kJ/mol
    Flash Point: 318.2±27.3 °C
    Index of Refraction: 1.601
    Molar Refractivity: 87.1±0.3 cm3
    #H bond acceptors: 8
    #H bond donors: 1
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 2.33
    ACD/LogD (pH 5.5): 2.16
    ACD/BCF (pH 5.5): 25.76
    ACD/KOC (pH 5.5): 356.15
    ACD/LogD (pH 7.4): 2.16
    ACD/BCF (pH 7.4): 25.76
    ACD/KOC (pH 7.4): 356.15
    Polar Surface Area: 118 Å2
    Polarizability: 34.5±0.5 10-24cm3
    Surface Tension: 57.9±3.0 dyne/cm
    Molar Volume: 254.0±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) =  1.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  529.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  226.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.4E-011  (Modified Grain method)
    Subcooled liquid VP: 4.9E-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):  177.8
       log Kow used: 1.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  620.38 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.59E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.613E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.40  (KowWin est)
  Log Kaw used:  -13.454  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.854
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7988
   Biowin2 (Non-Linear Model)     :   0.9772
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3586  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6625  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2671
   Biowin6 (MITI Non-Linear Model):   0.0252
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7546
 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):  6.53E-007 Pa (4.9E-009 mm Hg)
  Log Koa (Koawin est  ): 14.854
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.59 
       Octanol/air (Koa) model:  175 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.994 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   9.7407 E-12 cm3/molecule-sec
      Half-Life =     1.098 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    13.177 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  298.6
      Log Koc:  2.475 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.462E+000  L/mol-sec
  Kb Half-Life at pH 8:       2.317  days   
  Kb Half-Life at pH 7:      23.173  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = -0.459 (BCF = 0.3472)
       log Kow used: 1.40 (estimated)

 Volatilization from Water:
    Henry LC:  8.59E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.261E+012  hours   (5.254E+010 days)
    Half-Life from Model Lake : 1.376E+013  hours   (5.732E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               1.95  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.85  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       2.75e-006       26.4         1000       
   Water     34.8            900          1000       
   Soil      65.2            1.8e+003     1000       
   Sediment  0.0835          8.1e+003     0          
     Persistence Time: 1.15e+003 hr

    Click to predict properties on the Chemicalize site


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