ChemSpider 2D Image | 2-Phenazinol | C12H8N2O

2-Phenazinol

  • Molecular FormulaC12H8N2O
  • Average mass196.205 Da
  • Monoisotopic mass196.063660 Da
  • ChemSpider ID10465369

More details:

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

2-Hydroxy-phenazine
2-Phenazinol [ACD/Index Name] [ACD/IUPAC Name]
2-Phenazinol [German] [ACD/Index Name] [ACD/IUPAC Name]
2-Phénazinol [French] [ACD/IUPAC Name]
phenazin-2-ol
10H-phenazin-2-one
287-685-1 [EINECS]
2-Hydroxy-5,10-diazaanthracene
2-HYDROXYPHENAZINE
2oxophenazine
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.4±0.1 g/cm3
Boiling Point: 430.0±10.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.2±3.0 kJ/mol
Flash Point: 213.9±19.0 °C
Index of Refraction: 1.783
Molar Refractivity: 60.0±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.10
ACD/LogD (pH 5.5): 2.68
ACD/BCF (pH 5.5): 64.16
ACD/KOC (pH 5.5): 681.62
ACD/LogD (pH 7.4): 2.39
ACD/BCF (pH 7.4): 32.69
ACD/KOC (pH 7.4): 347.26
Polar Surface Area: 46 Å2
Polarizability: 23.8±0.5 10-24cm3
Surface Tension: 74.1±3.0 dyne/cm
Molar Volume: 142.5±3.0 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) =  1.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  374.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  145.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.99E-007  (Modified Grain method)
    Subcooled liquid VP: 8.42E-006 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):  382.7
       log Kow used: 1.81 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  35.05 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.89E-012  atm-m3/mole
   Group Method:   7.56E-013  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.366E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.81  (KowWin est)
  Log Kaw used:  -9.928  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.738
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7699
   Biowin2 (Non-Linear Model)     :   0.7560
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8220  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6043  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2502
   Biowin6 (MITI Non-Linear Model):   0.1407
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2488
 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):  0.00112 Pa (8.42E-006 mm Hg)
  Log Koa (Koawin est  ): 11.738
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00267 
       Octanol/air (Koa) model:  0.134 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.088 
       Mackay model           :  0.176 
       Octanol/air (Koa) model:  0.915 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 128.3320 E-12 cm3/molecule-sec
      Half-Life =     0.083 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.000 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.132 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3582
      Log Koc:  3.554 

 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 = 0.695 (BCF = 4.957)
       log Kow used: 1.81 (estimated)

 Volatilization from Water:
    Henry LC:  2.89E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.838E+008  hours   (1.182E+007 days)
    Half-Life from Model Lake : 3.096E+009  hours   (1.29E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               2.10  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.01  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       6.39e-005       2            1000       
   Water     25.1            360          1000       
   Soil      74.9            720          1000       
   Sediment  0.0736          3.24e+003    0          
     Persistence Time: 688 hr

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