ChemSpider 2D Image | 9,9'-Bianthracene-4,4',5,5',10,10'-hexol | C28H18O6

9,9'-Bianthracene-4,4',5,5',10,10'-hexol

  • Molecular FormulaC28H18O6
  • Average mass450.439 Da
  • Monoisotopic mass450.110352 Da
  • ChemSpider ID78000

More details:

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

(9,9'-Bianthracene)-4,4',5,5',10,10'-hexol
[9,9'-Bianthracene]-4,4',5,5',10,10'-hexol [ACD/Index Name]
9,9'-Bianthracen-4,4',5,5',10,10'-hexol [German] [ACD/IUPAC Name]
9,9'-Bianthracene-4,4',5,5',10,10'-hexol [ACD/IUPAC Name]
9,9'-Bianthracène-4,4',5,5',10,10'-hexol [French] [ACD/IUPAC Name]
[9,9'-Bianthracene]-4,4',5,5',10,10'-hexaol
54304-27-7 [RN]
55806-40-1 [RN]
Anthralin 10,10'-dimer

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

Density: 1.6±0.1 g/cm3
Boiling Point: 660.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 100.7±3.0 kJ/mol
Flash Point: 297.1±24.7 °C
Index of Refraction: 1.924
Molar Refractivity: 133.5±0.3 cm3
#H bond acceptors: 6
#H bond donors: 6
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 1
ACD/LogP: 4.28
ACD/LogD (pH 5.5): 3.47
ACD/BCF (pH 5.5): 119.98
ACD/KOC (pH 5.5): 436.18
ACD/LogD (pH 7.4): 0.80
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 121 Å2
Polarizability: 52.9±0.5 10-24cm3
Surface Tension: 97.8±3.0 dyne/cm
Molar Volume: 281.8±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) =  5.58

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  777.34  (Adapted Stein & Brown method)
    Melting Pt (deg C):  342.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.75E-022  (Modified Grain method)
    Subcooled liquid VP: 1.94E-018 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):  0.007503
       log Kow used: 5.58 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.1937e-005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.77E-032  atm-m3/mole
   Group Method:   3.38E-032  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.752E-020 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.58  (KowWin est)
  Log Kaw used:  -29.710  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  35.290
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2280
   Biowin2 (Non-Linear Model)     :   0.8873
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5420  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4360  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1440
   Biowin6 (MITI Non-Linear Model):   0.0022
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1753
 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):  2.59E-016 Pa (1.94E-018 mm Hg)
  Log Koa (Koawin est  ): 35.290
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.16E+010 
       Octanol/air (Koa) model:  4.79E+022 
   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 = 2082.6521 E-12 cm3/molecule-sec
      Half-Life =     0.005 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.698 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  2.197E+009
      Log Koc:  9.342 

 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 = 3.596 (BCF = 3949)
       log Kow used: 5.58 (estimated)

 Volatilization from Water:
    Henry LC:  3.38E-032 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 3.676E+028  hours   (1.532E+027 days)
    Half-Life from Model Lake : 4.011E+029  hours   (1.671E+028 days)

 Removal In Wastewater Treatment:
    Total removal:              89.21  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    88.46  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       2.23e-013       0.123        1000       
   Water     5.03            900          1000       
   Soil      57.6            1.8e+003     1000       
   Sediment  37.4            8.1e+003     0          
     Persistence Time: 2.85e+003 hr

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