ChemSpider 2D Image | (2S,3S,4aR,12bR)-2,3,4a,8,12b-Pentahydroxy-3-methyl-3,4,4a,5,6,12b-hexahydro-1,7,12(2H)-tetraphenetrione | C19H18O8

(2S,3S,4aR,12bR)-2,3,4a,8,12b-Pentahydroxy-3-methyl-3,4,4a,5,6,12b-hexahydro-1,7,12(2H)-tetraphenetrione

  • Molecular FormulaC19H18O8
  • Average mass374.341 Da
  • Monoisotopic mass374.100159 Da
  • ChemSpider ID119129
  • defined stereocentres - 4 of 4 defined stereocentres


More details:






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

(2S,3S,4aR,12bR)-2,3,4a,8,12b-Pentahydroxy-3-methyl-3,4,4a,5,6,12b-hexahydro-1,7,12(2H)-tetraphenetrione [ACD/IUPAC Name]
(2S,3S,4aR,12bR)-2,3,4a,8,12b-Pentahydroxy-3-méthyl-3,4,4a,5,6,12b-hexahydro-1,7,12(2H)-tétraphènetrione [French] [ACD/IUPAC Name]
(2S,3S,4aR,12bR)-2,3,4a,8,12b-Pentahydroxy-3-methyl-3,4,4a,5,6,12b-hexahydro-1,7,12(2H)-tetraphentrion [German] [ACD/IUPAC Name]
Benz[a]anthracene-1,7,12(2H)-trione, 3,4,4a,5,6,12b-hexahydro-2,3,4a,8,12b-pentahydroxy-3-methyl-, (2S,3S,4aR,12bR)- [ACD/Index Name]
86413-77-6 [RN]
Benz(a)anthracene-1,7,12(2H)-trione, 3,4,4a,5,6,12b-hexahydro-2,3,4a,8,12b-pentahydroxy-3-methyl-, (2S-(2α,3β,4aα,12bα))-
Sakyomicin D

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

Density: 1.7±0.1 g/cm3
Boiling Point: 678.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 104.6±3.0 kJ/mol
Flash Point: 378.2±28.0 °C
Index of Refraction: 1.743
Molar Refractivity: 88.3±0.4 cm3
#H bond acceptors: 8
#H bond donors: 5
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 1
ACD/LogP: 3.22
ACD/LogD (pH 5.5): 1.80
ACD/BCF (pH 5.5): 13.47
ACD/KOC (pH 5.5): 217.91
ACD/LogD (pH 7.4): 0.89
ACD/BCF (pH 7.4): 1.64
ACD/KOC (pH 7.4): 26.60
Polar Surface Area: 152 Å2
Polarizability: 35.0±0.5 10-24cm3
Surface Tension: 105.8±5.0 dyne/cm
Molar Volume: 218.3±5.0 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) =  1.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  599.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  259.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.43E-017  (Modified Grain method)
    Subcooled liquid VP: 8.81E-015 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):  1402
       log Kow used: 1.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.8484e+005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Phenols
       Vinyl/Allyl Ketones
       Quinone/Hydroquinone
       Vinyl/Allyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.11E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.537E-021 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.26  (KowWin est)
  Log Kaw used:  -12.343  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.603
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3126
   Biowin2 (Non-Linear Model)     :   0.0011
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8845  (months      )
   Biowin4 (Primary Survey Model) :   2.9498  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4766
   Biowin6 (MITI Non-Linear Model):   0.1061
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8152
 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):  1.17E-012 Pa (8.81E-015 mm Hg)
  Log Koa (Koawin est  ): 13.603
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.55E+006 
       Octanol/air (Koa) model:  9.84 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  65.8502 E-12 cm3/molecule-sec
      Half-Life =     0.162 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.949 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 Hrs
   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    :  51.5
      Log Koc:  1.712 

 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 = -0.569 (BCF = 0.2699)
       log Kow used: 1.26 (estimated)

 Volatilization from Water:
    Henry LC:  1.11E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.021E+011  hours   (4.252E+009 days)
    Half-Life from Model Lake : 1.113E+012  hours   (4.639E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.92  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.83  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       0.151           3.36         1000       
   Water     45              1.44e+003    1000       
   Soil      54.8            2.88e+003    1000       
   Sediment  0.103           1.3e+004     0          
     Persistence Time: 888 hr




                    

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