ChemSpider 2D Image | (3S)-3,6,8-Trihydroxy-3-methyl-3,4-dihydro-1,7,12(2H)-tetraphenetrione | C19H14O6

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

  • Molecular FormulaC19H14O6
  • Average mass338.311 Da
  • Monoisotopic mass338.079041 Da
  • ChemSpider ID7994956

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(3S)-3,6,8-Trihydroxy-3-methyl-3,4-dihydro-1,7,12(2H)-tetraphenetrione [ACD/IUPAC Name]
(3S)-3,6,8-Trihydroxy-3-méthyl-3,4-dihydro-1,7,12(2H)-tétraphènetrione [French] [ACD/IUPAC Name]
(3S)-3,6,8-Trihydroxy-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-3,6,8-trihydroxy-3-methyl-, (3S)- [ACD/Index Name]
Rabelomycin

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

Density: 1.6±0.1 g/cm3
Boiling Point: 675.7±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 104.2±3.0 kJ/mol
Flash Point: 376.4±28.0 °C
Index of Refraction: 1.729
Molar Refractivity: 85.6±0.3 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 4.57
ACD/LogD (pH 5.5): 2.92
ACD/BCF (pH 5.5): 60.30
ACD/KOC (pH 5.5): 367.01
ACD/LogD (pH 7.4): 0.52
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.44
Polar Surface Area: 112 Å2
Polarizability: 33.9±0.5 10-24cm3
Surface Tension: 84.6±3.0 dyne/cm
Molar Volume: 214.7±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) =  3.46

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  555.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  238.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.84E-014  (Modified Grain method)
    Subcooled liquid VP: 3.71E-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):  7.721
       log Kow used: 3.46 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3725.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.11E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.061E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.46  (KowWin est)
  Log Kaw used:  -15.896  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.356
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7093
   Biowin2 (Non-Linear Model)     :   0.0770
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2099  (months      )
   Biowin4 (Primary Survey Model) :   3.1504  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2522
   Biowin6 (MITI Non-Linear Model):   0.0599
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2155
 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):  4.95E-010 Pa (3.71E-012 mm Hg)
  Log Koa (Koawin est  ): 19.356
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.06E+003 
       Octanol/air (Koa) model:  5.57E+006 
   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 =  48.9603 E-12 cm3/molecule-sec
      Half-Life =     0.218 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.622 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    :  684.1
      Log Koc:  2.835 

 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 = 1.124 (BCF = 13.31)
       log Kow used: 3.46 (estimated)

 Volatilization from Water:
    Henry LC:  3.11E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.463E+014  hours   (1.443E+013 days)
    Half-Life from Model Lake : 3.778E+015  hours   (1.574E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              12.15  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    11.98  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       5.71e-006       5.24         1000       
   Water     9.27            1.44e+003    1000       
   Soil      90              2.88e+003    1000       
   Sediment  0.722           1.3e+004     0          
     Persistence Time: 2.82e+003 hr

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