ChemSpider 2D Image | phenazine di-N-oxide | C12H8N2O2

phenazine di-N-oxide

  • Molecular FormulaC12H8N2O2
  • Average mass212.204 Da
  • Monoisotopic mass212.058578 Da
  • ChemSpider ID198987

More details:

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

303-83-3 [RN]
5-Oxophenazin-5-ium-10(5H)-olat [German] [ACD/IUPAC Name]
5-Oxophenazin-5-ium-10(5H)-olate [ACD/IUPAC Name]
5-Oxophénazin-5-ium-10(5H)-olate [French] [ACD/IUPAC Name]
phenazine di-N-oxide
phenazine n,n'-dioxide
Phenazinium, 5,10-dihydro-10-hydroxy-5-oxo-, inner salt [ACD/Index Name]
Phenazin-di-N-Oxyd-radikalkation
Phenazine 5, 10-dioxide
Phenazine 9,10-dioxide
More...

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

AI3-60114 [DBID]
CBDivE_004576 [DBID]
NSC 21666 [DBID]
NSC21666 [DBID]
ZINC04159277 [DBID]

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

Density:
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 0
#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: 46 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) =  0.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  536.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  229.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.67E-014  (Modified Grain method)
    Subcooled liquid VP: 1.38E-011 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):  486
       log Kow used: 0.91 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  59.61 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.68E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.005E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.91  (KowWin est)
  Log Kaw used:  -14.960  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.870
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6460
   Biowin2 (Non-Linear Model)     :   0.4953
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7280  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5401  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1343
   Biowin6 (MITI Non-Linear Model):   0.0821
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3651
 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):  1.84E-009 Pa (1.38E-011 mm Hg)
  Log Koa (Koawin est  ): 15.870
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.63E+003 
       Octanol/air (Koa) model:  1.82E+003 
   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 =   5.3092 E-12 cm3/molecule-sec
      Half-Life =     2.015 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.175 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    :  9712
      Log Koc:  3.987 

 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: 0.91 (estimated)

 Volatilization from Water:
    Henry LC:  2.68E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  3.19E+013  hours   (1.329E+012 days)
    Half-Life from Model Lake :  3.48E+014  hours   (1.45E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  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       3.44e-005       48.4         1000       
   Water     41.6            900          1000       
   Soil      58.3            1.8e+003     1000       
   Sediment  0.0863          8.1e+003     0          
     Persistence Time: 1.04e+003 hr

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