ChemSpider 2D Image | (3S)-6-Hydroxy-8-methoxy-3-methyl-3,4-dihydro-1,7,12(2H)-tetraphenetrione | C20H16O5

(3S)-6-Hydroxy-8-methoxy-3-methyl-3,4-dihydro-1,7,12(2H)-tetraphenetrione

  • Molecular FormulaC20H16O5
  • Average mass336.338 Da
  • Monoisotopic mass336.099762 Da
  • ChemSpider ID116801
  • defined stereocentres - 1 of 1 defined stereocentres


More details:






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

(3S)-6-Hydroxy-8-methoxy-3-methyl-3,4-dihydro-1,7,12(2H)-tetraphenetrione [ACD/IUPAC Name]
(3S)-6-Hydroxy-8-méthoxy-3-méthyl-3,4-dihydro-1,7,12(2H)-tétraphènetrione [French] [ACD/IUPAC Name]
(3S)-6-Hydroxy-8-methoxy-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-6-hydroxy-8-methoxy-3-methyl-, (S)-
Benz[a]anthracene-1,7,12(2H)-trione, 3,4-dihydro-6-hydroxy-8-methoxy-3-methyl-, (3S)- [ACD/Index Name]
(3S)-6-HYDROXY-8-METHOXY-3-METHYL-1,2,3,4,7,12-HEXAHYDROTETRAPHENE-1,7,12-TRIONE
(3S)-6-HYDROXY-8-METHOXY-3-METHYL-3,4-DIHYDRO-2H-TETRAPHENE-1,7,12-TRIONE
139562-86-0 [RN]
Benz[a]anthracene-1,7,12(2H)-trione,3,4-dihydro-6-hydroxy-8-methoxy-3-methyl-, (3S)-
BENZO[A]ANTHRACENE-1,7,12(2H)-TRIONE,3,4-DIHYDRO-6-HYDROXY-8-METHOXY-3-METHYL-,(S)-
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point: 594.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 91.9±3.0 kJ/mol
Flash Point: 218.8±23.6 °C
Index of Refraction: 1.646
Molar Refractivity: 88.9±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 1
ACD/LogP: 5.33
ACD/LogD (pH 5.5): 3.90
ACD/BCF (pH 5.5): 378.08
ACD/KOC (pH 5.5): 1600.83
ACD/LogD (pH 7.4): 2.18
ACD/BCF (pH 7.4): 7.29
ACD/KOC (pH 7.4): 30.88
Polar Surface Area: 81 Å2
Polarizability: 35.2±0.5 10-24cm3
Surface Tension: 59.2±3.0 dyne/cm
Molar Volume: 244.8±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) =  4.75

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  515.85  (Adapted Stein & Brown method)
    Melting Pt (deg C):  220.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.08E-011  (Modified Grain method)
    Subcooled liquid VP: 1.31E-009 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):  0.1954
       log Kow used: 4.75 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.5128 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.85E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.446E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.75  (KowWin est)
  Log Kaw used:  -11.803  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.553
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9103
   Biowin2 (Non-Linear Model)     :   0.6474
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3119  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3441  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3344
   Biowin6 (MITI Non-Linear Model):   0.0854
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8241
 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):  1.75E-007 Pa (1.31E-009 mm Hg)
  Log Koa (Koawin est  ): 16.553
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  17.2 
       Octanol/air (Koa) model:  8.77E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  49.7230 E-12 cm3/molecule-sec
      Half-Life =     0.215 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.581 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6773
      Log Koc:  3.831 

 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 = 2.115 (BCF = 130.2)
       log Kow used: 4.75 (estimated)

 Volatilization from Water:
    Henry LC:  3.85E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.789E+010  hours   (1.162E+009 days)
    Half-Life from Model Lake : 3.043E+011  hours   (1.268E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              68.23  percent
    Total biodegradation:        0.61  percent
    Total sludge adsorption:    67.62  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       0.000247        5.16         1000       
   Water     9.22            900          1000       
   Soil      78.6            1.8e+003     1000       
   Sediment  12.2            8.1e+003     0          
     Persistence Time: 2.09e+003 hr




                    

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