ChemSpider 2D Image | 2(10H)-Phenazinone | C12H8N2O

2(10H)-Phenazinone

  • Molecular FormulaC12H8N2O
  • Average mass196.205 Da
  • Monoisotopic mass196.063660 Da
  • ChemSpider ID65733

More details:

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

2(10H)-Phenazinon [German] [ACD/IUPAC Name]
2(10H)-Phenazinone [ACD/Index Name] [ACD/IUPAC Name]
2(10H)-Phénazinone [French] [ACD/IUPAC Name]
10H-phenazin-2-one
2(10H)-PHENAZINONE 8-AMINO-3 7-DIMETHYL-10-PHENYL-
2,10-DIHYDROPHENAZIN-2-ONE
2-Hydroxy-5,10-diazaanthracene
2-Hydroxy-phenazine
2-HYDROXYPHENAZINE
2-Phenazinol [ACD/Index Name] [ACD/IUPAC Name]
More...

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

AIDS019756 [DBID]
AIDS-019756 [DBID]
NSC509501 [DBID]
ZINC03843484 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 345.3±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 58.9±3.0 kJ/mol
Flash Point: 162.6±27.9 °C
Index of Refraction: 1.706
Molar Refractivity: 57.2±0.5 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 0.82
ACD/LogD (pH 5.5): 1.96
ACD/BCF (pH 5.5): 18.28
ACD/KOC (pH 5.5): 278.27
ACD/LogD (pH 7.4): 1.97
ACD/BCF (pH 7.4): 18.36
ACD/KOC (pH 7.4): 279.47
Polar Surface Area: 41 Å2
Polarizability: 22.7±0.5 10-24cm3
Surface Tension: 54.1±7.0 dyne/cm
Molar Volume: 146.9±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) =  1.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  353.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  134.28  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.67E-006  (Modified Grain method)
    Subcooled liquid VP: 0.000109 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):  5762
       log Kow used: 1.05 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  297.02 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.00E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.885E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.05  (KowWin est)
  Log Kaw used:  -8.388  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.438
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4272
   Biowin2 (Non-Linear Model)     :   0.1055
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6081  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4341  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1399
   Biowin6 (MITI Non-Linear Model):   0.0490
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4359
 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):  0.0145 Pa (0.000109 mm Hg)
  Log Koa (Koawin est  ): 9.438
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000206 
       Octanol/air (Koa) model:  0.000673 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0074 
       Mackay model           :  0.0162 
       Octanol/air (Koa) model:  0.0511 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  76.3241 E-12 cm3/molecule-sec
      Half-Life =     0.140 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.682 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): 0.0118 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  234.5
      Log Koc:  2.370 

 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 = 0.111 (BCF = 1.292)
       log Kow used: 1.05 (estimated)

 Volatilization from Water:
    Henry LC:  1E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.201E+006  hours   (3.417E+005 days)
    Half-Life from Model Lake : 8.947E+007  hours   (3.728E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  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       0.00129         3.22         1000       
   Water     40.1            900          1000       
   Soil      59.8            1.8e+003     1000       
   Sediment  0.0856          8.1e+003     0          
     Persistence Time: 1.06e+003 hr

Click to predict properties on the Chemicalize site


Advertisement