ChemSpider 2D Image | Phanquinone | C12H6N2O2


  • Molecular FormulaC12H6N2O2
  • Average mass210.188 Da
  • Monoisotopic mass210.042923 Da
  • ChemSpider ID6506

More details:

Featured data source

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

201-516-0 [EINECS]
4,7-Phenanthrolin-5,6-dion [German] [ACD/IUPAC Name]
4,7-Phenanthroline-5,6-dione [ACD/IUPAC Name]
4,7-Phénanthroline-5,6-dione [French] [ACD/IUPAC Name]
84-12-8 [RN]
Phanquinone [Wiki]
phanquinonum [INN_en]

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

BAS 00226458 [DBID]
BRN 0160657 [DBID]
Ciba 11925 [DBID]
nchembio.2007.53-comp8 [DBID]
ZINC02041224 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point: 456.1±20.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.6±3.0 kJ/mol
Flash Point: 229.1±28.2 °C
Index of Refraction: 1.678
Molar Refractivity: 54.9±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 0.15
ACD/LogD (pH 5.5): 1.04
ACD/BCF (pH 5.5): 3.61
ACD/KOC (pH 5.5): 87.17
ACD/LogD (pH 7.4): 1.04
ACD/BCF (pH 7.4): 3.61
ACD/KOC (pH 7.4): 87.17
Polar Surface Area: 60 Å2
Polarizability: 21.7±0.5 10-24cm3
Surface Tension: 73.4±3.0 dyne/cm
Molar Volume: 145.5±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) =  1.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  388.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  157.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.55E-008  (Modified Grain method)
    MP  (exp database):  295 dec deg C
    Subcooled liquid VP: 1.58E-005 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):  295.6
       log Kow used: 1.18 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2997.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.62E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.450E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.18  (KowWin est)
  Log Kaw used:  -12.724  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.904
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3383
   Biowin2 (Non-Linear Model)     :   0.0372
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3063  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5070  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0691
   Biowin6 (MITI Non-Linear Model):   0.0232
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.5456
 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):  0.00211 Pa (1.58E-005 mm Hg)
  Log Koa (Koawin est  ): 13.904
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00142 
       Octanol/air (Koa) model:  19.7 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0489 
       Mackay model           :  0.102 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.1719 E-12 cm3/molecule-sec
      Half-Life =     9.127 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =   109.525 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0756 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  231.4
      Log Koc:  2.364 

 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 = 0.209 (BCF = 1.617)
       log Kow used: 1.18 (estimated)

 Volatilization from Water:
    Henry LC:  4.62E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.837E+011  hours   (7.655E+009 days)
    Half-Life from Model Lake : 2.004E+012  hours   (8.351E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.91  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.81  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       2.21e-007       219          1000       
   Water     38.3            900          1000       
   Soil      61.6            1.8e+003     1000       
   Sediment  0.0847          8.1e+003     0          
     Persistence Time: 1.09e+003 hr


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