ChemSpider 2D Image | 2,5-Diazido-1,4-benzoquinone | C6H4N6O2

2,5-Diazido-1,4-benzoquinone

  • Molecular FormulaC6H4N6O2
  • Average mass190.119 Da
  • Monoisotopic mass190.023926 Da
  • ChemSpider ID2743808

More details:






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

2,5-Cyclohexadiene-1,4-dione, 2,5-diazido- [ACD/Index Name]
2,5-Diazido-1,4-benzochinon [German] [ACD/IUPAC Name]
2,5-Diazido-1,4-benzoquinone [ACD/IUPAC Name]
2,5-Diazido-1,4-benzoquinone [French] [ACD/IUPAC Name]
19462-78-3 [RN]
2,5-CYCLOHEXADIENE-1,4-DIONE,2,5-DIAZIDO-
2,5-diazidocyclohexa-2,5-diene-1,4-dione
MFCD24458404

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: 8
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.74
ACD/LogD (pH 5.5): 1.09
ACD/BCF (pH 5.5): 3.97
ACD/KOC (pH 5.5): 93.39
ACD/LogD (pH 7.4): 1.09
ACD/BCF (pH 7.4): 3.97
ACD/KOC (pH 7.4): 93.39
Polar Surface Area: 59 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) =  -12.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  675.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  294.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.64E-016  (Modified Grain method)
    Subcooled liquid VP: 7.63E-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):  1e+006
       log Kow used: -12.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5819.5 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Quinone/Hydroquinone

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.34E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.932E-022 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -12.44  (KowWin est)
  Log Kaw used:  -16.019  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.579
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6697
   Biowin2 (Non-Linear Model)     :   0.3485
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7296  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5261  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3791
   Biowin6 (MITI Non-Linear Model):   0.2607
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5324
 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):  1.02E-010 Pa (7.63E-013 mm Hg)
  Log Koa (Koawin est  ): 3.579
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.95E+004 
       Octanol/air (Koa) model:  9.31E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  7.45E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  12.7743 E-12 cm3/molecule-sec
      Half-Life =     0.837 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    10.048 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.350000 E-17 cm3/molecule-sec
      Half-Life =     3.274 Days (at 7E11 mol/cm3)
      Half-Life =     78.583 Hrs
   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    :  10
      Log Koc:  1.000 

 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: -12.44 (estimated)

 Volatilization from Water:
    Henry LC:  2.34E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.468E+014  hours   (1.445E+013 days)
    Half-Life from Model Lake : 3.784E+015  hours   (1.576E+014 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       8.36e-005       16           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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