ChemSpider 2D Image | N''-[(E)-(3,5-Dinitro-6-oxo-2,4-cyclohexadien-1-ylidene)methyl]-N-hydroxycarbonohydrazonic diamide | C8H8N6O6

N''-[(E)-(3,5-Dinitro-6-oxo-2,4-cyclohexadien-1-ylidene)methyl]-N-hydroxycarbonohydrazonic diamide

  • Molecular FormulaC8H8N6O6
  • Average mass284.186 Da
  • Monoisotopic mass284.050537 Da
  • ChemSpider ID7879221

  • Double-bond stereo - Double-bond stereo

More details:

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

Carbonohydrazonic diamide, N''-[(E)-(3,5-dinitro-6-oxo-2,4-cyclohexadien-1-ylidene)methyl]-N-hydroxy- [ACD/Index Name]
Diamide N''-[(E)-(3,5-dinitro-6-oxo-2,4-cyclohexadién-1-ylidène)méthyl]-N-hydroxycarbonohydrazonique [French] [ACD/IUPAC Name]
N''-[(E)-(3,5-Dinitro-6-oxo-2,4-cyclohexadien-1-yliden)methyl]-N-hydroxycarbonohydrazondiamid [German] [ACD/IUPAC Name]
N''-[(E)-(3,5-Dinitro-6-oxo-2,4-cyclohexadien-1-ylidene)methyl]-N-hydroxycarbonohydrazonic diamide [ACD/IUPAC Name]

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

Density: 1.9±0.1 g/cm3
Boiling Point: 386.3±52.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 73.5±6.0 kJ/mol
Flash Point: 187.4±30.7 °C
Index of Refraction: 1.753
Molar Refractivity: 61.0±0.5 cm3
#H bond acceptors: 12
#H bond donors: 5
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 2
ACD/LogP: -1.98
ACD/LogD (pH 5.5): -2.56
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.37
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 191 Å2
Polarizability: 24.2±0.5 10-24cm3
Surface Tension: 104.6±7.0 dyne/cm
Molar Volume: 149.2±7.0 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) =  -2.84

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  490.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  208.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.27E-012  (Modified Grain method)
    Subcooled liquid VP: 3.72E-010 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: -2.84 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ketones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.68E-025  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.597E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.84  (KowWin est)
  Log Kaw used:  -23.163  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.323
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6191
   Biowin2 (Non-Linear Model)     :   0.1855
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5487  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4155  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0030
   Biowin6 (MITI Non-Linear Model):   0.0085
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2236
 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):  4.96E-008 Pa (3.72E-010 mm Hg)
  Log Koa (Koawin est  ): 20.323
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  60.5 
       Octanol/air (Koa) model:  5.16E+007 
   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 = 161.7126 E-12 cm3/molecule-sec
      Half-Life =     0.066 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.794 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.098500 E-17 cm3/molecule-sec
      Half-Life =    11.635 Days (at 7E11 mol/cm3)
   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    :  522.2
      Log Koc:  2.718 

 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: -2.84 (estimated)

 Volatilization from Water:
    Henry LC:  1.68E-025 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.875E+021  hours   (2.448E+020 days)
    Half-Life from Model Lake : 6.409E+022  hours   (2.67E+021 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       7.7e-015        1.58         1000       
   Water     46.5            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0892          8.1e+003     0          
     Persistence Time: 973 hr

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