ChemSpider 2D Image | N-{4-[(2,4-Dinitrophenyl)amino]benzoyl}-L-glutamic acid | C18H16N4O9

N-{4-[(2,4-Dinitrophenyl)amino]benzoyl}-L-glutamic acid

  • Molecular FormulaC18H16N4O9
  • Average mass432.341 Da
  • Monoisotopic mass432.091736 Da
  • ChemSpider ID166081

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

Acide N-{4-[(2,4-dinitrophényl)amino]benzoyl}-L-glutamique [French] [ACD/IUPAC Name]
L-Glutamic acid, N-[4-[(2,4-dinitrophenyl)amino]benzoyl]- [ACD/Index Name]
N-{4-[(2,4-Dinitrophenyl)amino]benzoyl}-L-glutamic acid [ACD/IUPAC Name]
N-{4-[(2,4-Dinitrophenyl)amino]benzoyl}-L-glutaminsäure [German] [ACD/IUPAC Name]
52494-04-9 [RN]
dinitrophenyl-4-aminobenzoylglutamate
L-Glutamic acid, N-(4-((2,4-dinitrophenyl)amino)benzoyl)-

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.6±0.1 g/cm3
Boiling Point: 727.6±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.5 mmHg at 25°C
Enthalpy of Vaporization: 111.5±3.0 kJ/mol
Flash Point: 393.9±32.9 °C
Index of Refraction: 1.680
Molar Refractivity: 104.0±0.3 cm3
#H bond acceptors: 13
#H bond donors: 4
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 2.22
ACD/LogD (pH 5.5): -1.96
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.51
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 207 Å2
Polarizability: 41.2±0.5 10-24cm3
Surface Tension: 80.7±3.0 dyne/cm
Molar Volume: 275.2±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) =  1.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  704.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  308.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.67E-017  (Modified Grain method)
    Subcooled liquid VP: 1.29E-013 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):  92.02
       log Kow used: 1.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  29.526 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.28E-025  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.360E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.55  (KowWin est)
  Log Kaw used:  -22.590  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  24.140
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0534
   Biowin2 (Non-Linear Model)     :   0.0023
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4446  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8754  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5123
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8461
 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):  1.72E-011 Pa (1.29E-013 mm Hg)
  Log Koa (Koawin est  ): 24.140
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.74E+005 
       Octanol/air (Koa) model:  3.39E+011 
   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 = 152.0394 E-12 cm3/molecule-sec
      Half-Life =     0.070 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.844 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    :  1816
      Log Koc:  3.259 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 1.55 (estimated)

 Volatilization from Water:
    Henry LC:  6.28E-025 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.939E+021  hours   (8.077E+019 days)
    Half-Life from Model Lake : 2.115E+022  hours   (8.811E+020 days)

 Removal In Wastewater Treatment:
    Total removal:               1.99  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.90  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       1.17e-010       1.69         1000       
   Water     31.9            900          1000       
   Soil      68              1.8e+003     1000       
   Sediment  0.083           8.1e+003     0          
     Persistence Time: 1.21e+003 hr

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