ChemSpider 2D Image | 2,2'-[(4,6-Dinitro-1,3-phenylene)diimino]diacetic acid | C10H10N4O8

2,2'-[(4,6-Dinitro-1,3-phenylene)diimino]diacetic acid

  • Molecular FormulaC10H10N4O8
  • Average mass314.208 Da
  • Monoisotopic mass314.049866 Da
  • ChemSpider ID4955691

More details:

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

2,2'-[(4,6-Dinitro-1,3-phenylen)diimino]diessigsäure [German] [ACD/IUPAC Name]
2,2'-[(4,6-Dinitro-1,3-phenylene)diimino]diacetic acid [ACD/IUPAC Name]
Acide 2,2'-[(4,6-dinitro-1,3-phénylène)diimino]diacétique [French] [ACD/IUPAC Name]
56224-80-7 [RN]
Dinitrophenyl-diglycine
Dnp-digly
Glycine, N,N'-(4,6-dinitro-1,3-phenylene)bis-
N-2,4-Dinitrophenyl (bis)glycine

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

Density: 1.8±0.1 g/cm3
Boiling Point: 733.1±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.5 mmHg at 25°C
Enthalpy of Vaporization: 112.3±3.0 kJ/mol
Flash Point: 397.1±32.9 °C
Index of Refraction: 1.749
Molar Refractivity: 71.0±0.3 cm3
#H bond acceptors: 12
#H bond donors: 4
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 2.11
ACD/LogD (pH 5.5): -2.60
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.29
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 190 Å2
Polarizability: 28.1±0.5 10-24cm3
Surface Tension: 105.9±3.0 dyne/cm
Molar Volume: 174.3±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) =  -3.36

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  688.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  300.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.84E-019  (Modified Grain method)
    Subcooled liquid VP: 2.21E-016 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):  1e+006
       log Kow used: -3.36 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  21453 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.73E-030  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.632E-026 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -3.36  (KowWin est)
  Log Kaw used:  -27.560  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  24.200
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0297
   Biowin2 (Non-Linear Model)     :   0.0015
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7923  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8389  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2603
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1367
 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):  2.95E-014 Pa (2.21E-016 mm Hg)
  Log Koa (Koawin est  ): 24.200
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.02E+008 
       Octanol/air (Koa) model:  3.89E+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 =  39.0061 E-12 cm3/molecule-sec
      Half-Life =     0.274 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.291 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    :  444.9
      Log Koc:  2.648 

 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: -3.36 (estimated)

 Volatilization from Water:
    Henry LC:  6.73E-030 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.545E+026  hours   (6.436E+024 days)
    Half-Life from Model Lake : 1.685E+027  hours   (7.021E+025 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       1.46e-012       6.58         1000       
   Water     39              360          1000       
   Soil      60.9            720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr

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