ChemSpider 2D Image | halenaquinone | C20H12O5

halenaquinone

  • Molecular FormulaC20H12O5
  • Average mass332.306 Da
  • Monoisotopic mass332.068481 Da
  • ChemSpider ID2500564

More details:

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

12b-Methyl-1H-tetrapheno[5,4-bc]furan-3,6,8,11(2H,12bH)-tetron [German] [ACD/IUPAC Name]
12b-Methyl-1H-tetrapheno[5,4-bc]furan-3,6,8,11(2H,12bH)-tetrone [ACD/IUPAC Name]
12b-Méthyl-1H-tétraphéno[5,4-bc]furane-3,6,8,11(2H,12bH)-tétrone [French] [ACD/IUPAC Name]
1H-Benzo[6,7]phenanthro[10,1-bc]furan-3,6,8,11(2H,12bH)-tetrone, 12b-methyl- [ACD/Index Name]
halenaquinone
86690-14-4 [RN]
88054-33-5 [RN]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 601.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 89.5±3.0 kJ/mol
Flash Point: 302.7±24.2 °C
Index of Refraction: 1.686
Molar Refractivity: 84.3±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.62
ACD/LogD (pH 5.5): 2.75
ACD/BCF (pH 5.5): 72.05
ACD/KOC (pH 5.5): 743.55
ACD/LogD (pH 7.4): 2.75
ACD/BCF (pH 7.4): 72.05
ACD/KOC (pH 7.4): 743.55
Polar Surface Area: 81 Å2
Polarizability: 33.4±0.5 10-24cm3
Surface Tension: 70.1±3.0 dyne/cm
Molar Volume: 221.4±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) =  2.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  505.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  215.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.88E-010  (Modified Grain method)
    Subcooled liquid VP: 1.99E-008 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):  1.937
       log Kow used: 2.93 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.90895 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Quinone/Hydroquinone

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.05E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.244E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.93  (KowWin est)
  Log Kaw used:  -13.781  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.711
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4327
   Biowin2 (Non-Linear Model)     :   0.0052
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1628  (months      )
   Biowin4 (Primary Survey Model) :   3.1260  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3390
   Biowin6 (MITI Non-Linear Model):   0.0813
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8186
 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):  2.65E-006 Pa (1.99E-008 mm Hg)
  Log Koa (Koawin est  ): 16.711
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.13 
       Octanol/air (Koa) model:  1.26E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.976 
       Mackay model           :  0.989 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   9.2700 E-12 cm3/molecule-sec
      Half-Life =     1.154 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    13.846 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.983 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.905E+004
      Log Koc:  4.463 

 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 = 0.715 (BCF = 5.19)
       log Kow used: 2.93 (estimated)

 Volatilization from Water:
    Henry LC:  4.05E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.635E+012  hours   (1.098E+011 days)
    Half-Life from Model Lake : 2.875E+013  hours   (1.198E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               5.14  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.02  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       1.34e-007       23.5         1000       
   Water     11.1            1.44e+003    1000       
   Soil      88.7            2.88e+003    1000       
   Sediment  0.235           1.3e+004     0          
     Persistence Time: 2.65e+003 hr

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