ChemSpider 2D Image | 3,8-Dihydroxy-3-methyl-3,4-dihydro-1,7,12(2H)-tetraphenetrione | C19H14O5

3,8-Dihydroxy-3-methyl-3,4-dihydro-1,7,12(2H)-tetraphenetrione

  • Molecular FormulaC19H14O5
  • Average mass322.311 Da
  • Monoisotopic mass322.084137 Da
  • ChemSpider ID141345

More details:






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

188399-35-1 [RN]
3,4-Dihydro-3,8-dihydroxy-3-methylbenz[a]anthracene-1,7,12(2H)-trione
3,8-Dihydroxy-3-methyl-3,4-dihydro-1,7,12(2H)-tetraphenetrione [ACD/IUPAC Name]
3,8-Dihydroxy-3-méthyl-3,4-dihydro-1,7,12(2H)-tétraphènetrione [French] [ACD/IUPAC Name]
3,8-Dihydroxy-3-methyl-3,4-dihydro-1,7,12(2H)-tetraphentrion [German] [ACD/IUPAC Name]
Benz[a]anthracene-1,7,12(2H)-trione, 3,4-dihydro-3,8-dihydroxy-3-methyl- [ACD/Index Name]
(+)-3,4-Dihydro-3,8-dihydroxy-3-methylbenz(a)anthracene-1,7,12(2H)-trione
3,8-DIHYDROXY-3-METHYL-1,2,3,4,7,12-HEXAHYDROTETRAPHENE-1,7,12-TRIONE
7351-08-8 [RN]
Benz(a)anthracene-1,7,12(2H)-trione, 3,4-dihydro-3,8-dihydroxy-3-methyl-, (+)-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BRN 1893000 [DBID]
C12396 [DBID]
NSC194616 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 615.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 96.0±3.0 kJ/mol
Flash Point: 339.9±28.0 °C
Index of Refraction: 1.701
Molar Refractivity: 83.7±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 3.49
ACD/LogD (pH 5.5): 3.31
ACD/BCF (pH 5.5): 189.71
ACD/KOC (pH 5.5): 1454.41
ACD/LogD (pH 7.4): 2.48
ACD/BCF (pH 7.4): 27.78
ACD/KOC (pH 7.4): 213.01
Polar Surface Area: 92 Å2
Polarizability: 33.2±0.5 10-24cm3
Surface Tension: 74.8±3.0 dyne/cm
Molar Volume: 216.2±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) =  3.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  520.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  222.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.46E-013  (Modified Grain method)
    Subcooled liquid VP: 4.44E-011 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):  17.24
       log Kow used: 3.16 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  614.17 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.38E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.512E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.16  (KowWin est)
  Log Kaw used:  -15.012  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.172
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6011
   Biowin2 (Non-Linear Model)     :   0.0405
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1889  (months      )
   Biowin4 (Primary Survey Model) :   3.1338  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2438
   Biowin6 (MITI Non-Linear Model):   0.0654
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3916
 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):  5.92E-009 Pa (4.44E-011 mm Hg)
  Log Koa (Koawin est  ): 18.172
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  507 
       Octanol/air (Koa) model:  3.65E+005 
   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 =  21.5106 E-12 cm3/molecule-sec
      Half-Life =     0.497 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.967 Hrs
   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    :  413.8
      Log Koc:  2.617 

 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 = 0.896 (BCF = 7.862)
       log Kow used: 3.16 (estimated)

 Volatilization from Water:
    Henry LC:  2.38E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.417E+013  hours   (1.84E+012 days)
    Half-Life from Model Lake : 4.818E+014  hours   (2.008E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               7.30  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.17  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       3.46e-006       11.9         1000       
   Water     10.1            1.44e+003    1000       
   Soil      89.6            2.88e+003    1000       
   Sediment  0.37            1.3e+004     0          
     Persistence Time: 2.74e+003 hr




                    

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