ChemSpider 2D Image | 8,9,10,11-Tetrahydro-8,9,10,11-tetraphenetetrol | C18H16O4

8,9,10,11-Tetrahydro-8,9,10,11-tetraphenetetrol

  • Molecular FormulaC18H16O4
  • Average mass296.317 Da
  • Monoisotopic mass296.104858 Da
  • ChemSpider ID2338550

More details:

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

8,9,10,11-Tetrahydro-8,9,10,11-tetraphenetetrol [ACD/IUPAC Name]
8,9,10,11-Tétrahydro-8,9,10,11-tétraphènetétrol [French] [ACD/IUPAC Name]
8,9,10,11-Tetrahydro-8,9,10,11-tetraphentetrol [German] [ACD/IUPAC Name]
8,9,10,11-tetrahydrotetraphene-8,9,10,11-tetrol
8,9,10,11-Tetrahydroxy-8,9,10,11-tetrahydrobenz(a)anthracene
Benz(a)anthracene-8,9,10,11-tetrol, 8,9,10,11-tetrahydro-
Benz[a]anthracene-8,9,10,11-tetrol, 8,9,10,11-tetrahydro- [ACD/Index Name]
53760-22-8 [RN]
7232-53-3 [RN]
8,9,10,11-Tetrahydroxy-8,9,10,11-tetrahydrobenzanthracene
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.5±0.1 g/cm3
Boiling Point: 563.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 89.0±3.0 kJ/mol
Flash Point: 272.8±24.7 °C
Index of Refraction: 1.838
Molar Refractivity: 85.1±0.3 cm3
#H bond acceptors: 4
#H bond donors: 4
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.74
ACD/LogD (pH 5.5): 2.31
ACD/BCF (pH 5.5): 33.72
ACD/KOC (pH 5.5): 431.82
ACD/LogD (pH 7.4): 2.31
ACD/BCF (pH 7.4): 33.72
ACD/KOC (pH 7.4): 431.81
Polar Surface Area: 81 Å2
Polarizability: 33.7±0.5 10-24cm3
Surface Tension: 75.9±3.0 dyne/cm
Molar Volume: 192.4±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) =  1.75

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  526.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  224.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.85E-014  (Modified Grain method)
    Subcooled liquid VP: 2.58E-012 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):  31.98
       log Kow used: 1.75 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  12168 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.69E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.256E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.75  (KowWin est)
  Log Kaw used:  -11.449  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.199
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2414
   Biowin2 (Non-Linear Model)     :   0.9635
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1842  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9380  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5463
   Biowin6 (MITI Non-Linear Model):   0.3132
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7488
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  3.44E-010 Pa (2.58E-012 mm Hg)
  Log Koa (Koawin est  ): 13.199
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.72E+003 
       Octanol/air (Koa) model:  3.88 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  74.9231 E-12 cm3/molecule-sec
      Half-Life =     0.143 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.713 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  1614
      Log Koc:  3.208 

 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 = 0.649 (BCF = 4.452)
       log Kow used: 1.75 (estimated)

 Volatilization from Water:
    Henry LC:  8.69E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.16E+010  hours   (4.832E+008 days)
    Half-Life from Model Lake : 1.265E+011  hours   (5.272E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               2.07  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.98  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       0.231           3.43         1000       
   Water     31              360          1000       
   Soil      68.7            720          1000       
   Sediment  0.0866          3.24e+003    0          
     Persistence Time: 486 hr

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