ChemSpider 2D Image | 1,8-bis(diazo)octane-2,7-dione | C8H10N4O2

1,8-bis(diazo)octane-2,7-dione

  • Molecular FormulaC8H10N4O2
  • Average mass194.191 Da
  • Monoisotopic mass194.080383 Da
  • ChemSpider ID14333

More details:






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

1,7-Octadiene-1,8-bis(diazonium), 2,7-dihydroxy-, bis(inner salt) [ACD/Index Name]
1,8-bis(diazo)octane-2,7-dione
1,8-Bis(diazonio)-1,7-octadien-2,7-diolat [German] [ACD/IUPAC Name]
1,8-Bis(diazonio)-1,7-octadiene-2,7-diolate [ACD/IUPAC Name]
1,8-Bis(diazonio)-1,7-octadiène-2,7-diolate [French] [ACD/IUPAC Name]
2,7-Octanedione, 1,8-bis(diazo)-
1,4-Bis-diazoacetylbutane
1,8-didiazooctane-2,7-dione

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

ZINC04888989 [DBID]

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: 6
#H bond donors: 2
#Freely Rotating Bonds: 7
#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: 102 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):  687.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  300.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.89E-020  (Modified Grain method)
    Subcooled liquid VP: 4.58E-017 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):  745.4
       log Kow used: 2.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.3564e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.94E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.347E-023 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.09  (KowWin est)
  Log Kaw used:  -5.391  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.481
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2793
   Biowin2 (Non-Linear Model)     :   0.9908
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1344  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9101  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7180
   Biowin6 (MITI Non-Linear Model):   0.5819
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9754
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  6.11E-015 Pa (4.58E-017 mm Hg)
  Log Koa (Koawin est  ): 7.481
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.91E+008 
       Octanol/air (Koa) model:  7.43E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.000594 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 109.6837 E-12 cm3/molecule-sec
      Half-Life =     0.098 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.170 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.275000 E-17 cm3/molecule-sec
      Half-Life =     0.504 Days (at 7E11 mol/cm3)
      Half-Life =     12.090 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 = 0.912 (BCF = 8.167)
       log Kow used: 2.09 (estimated)

 Volatilization from Water:
    Henry LC:  9.94E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       8252  hours   (343.8 days)
    Half-Life from Model Lake : 9.014E+004  hours   (3756 days)

 Removal In Wastewater Treatment:
    Total removal:               2.34  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.24  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.195           1.96         1000       
   Water     29.8            360          1000       
   Soil      69.9            720          1000       
   Sediment  0.117           3.24e+003    0          
     Persistence Time: 444 hr




                    

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