ChemSpider 2D Image | Diazodinitrophenol | C6H2N4O5

Diazodinitrophenol

  • Molecular FormulaC6H2N4O5
  • Average mass210.104 Da
  • Monoisotopic mass210.002518 Da
  • ChemSpider ID4576415

More details:






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

2,4-cyclohexadien-1-one, 6-diazo-2,4-dinitro-
225-134-9 [EINECS]
2-Diazonio-4,6-dinitrophenolat [German] [ACD/IUPAC Name]
2-Diazonio-4,6-dinitrophenolate [ACD/IUPAC Name]
2-Diazonio-4,6-dinitrophénolate [French] [ACD/IUPAC Name]
4682-03-5 [RN]
6-Diazo-2,4-dinitrocyclohexa-2,4-dien-1-one
Benzenediazonium, 2-hydroxy-3,5-dinitro-, inner salt [ACD/Index Name]
Diazodinitrophenol [Wiki]

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

Density:
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 9
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations:
ACD/LogP:
ACD/LogD (pH 5.5):
ACD/BCF (pH 5.5):
ACD/KOC (pH 5.5):
ACD/LogD (pH 7.4):
ACD/BCF (pH 7.4):
ACD/KOC (pH 7.4):
Polar Surface Area: 143 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  2.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  538.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  230.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.95E-012  (Modified Grain method)
    Subcooled liquid VP: 3.15E-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):  630.5
       log Kow used: 2.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  136.54 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Dinitro Aromatic Amine
       Diazoniums
       Phenols (dinitro)

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.86E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.591E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.09  (KowWin est)
  Log Kaw used:  -6.932  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.022
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0810
   Biowin2 (Non-Linear Model)     :   0.0025
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3149  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2577  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3774
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4177
 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):  4.2E-008 Pa (3.15E-010 mm Hg)
  Log Koa (Koawin est  ): 9.022
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  71.4 
       Octanol/air (Koa) model:  0.000258 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.0202 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.7058 E-12 cm3/molecule-sec
      Half-Life =    15.155 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  100.5
      Log Koc:  2.002 

 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 = 0.908 (BCF = 8.099)
       log Kow used: 2.09 (estimated)

 Volatilization from Water:
    Henry LC:  2.86E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.974E+005  hours   (1.239E+004 days)
    Half-Life from Model Lake : 3.245E+006  hours   (1.352E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               2.34  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.24  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       0.613           364          1000       
   Water     22.7            900          1000       
   Soil      76.6            1.8e+003     1000       
   Sediment  0.0979          8.1e+003     0          
     Persistence Time: 1.3e+003 hr




                    

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