ChemSpider 2D Image | (7S,9S)-9-Glycoloyl-6,7,9,11-tetrahydroxy-7,8,9,10-tetrahydro-5,12-tetracenedione | C20H16O8

(7S,9S)-9-Glycoloyl-6,7,9,11-tetrahydroxy-7,8,9,10-tetrahydro-5,12-tetracenedione

  • Molecular FormulaC20H16O8
  • Average mass384.336 Da
  • Monoisotopic mass384.084503 Da
  • ChemSpider ID114150
  • defined stereocentres - 2 of 2 defined stereocentres


More details:






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

(7S,9S)-6,7,9,11-Tétrahydroxy-9-(2-hydroxyacétyl)-7,8,9,10-tétrahydro-5,12-tétracènedione [French] [ACD/IUPAC Name]
(7S,9S)-9-Glycoloyl-6,7,9,11-tetrahydroxy-7,8,9,10-tetrahydro-5,12-tetracendion [German] [ACD/IUPAC Name]
(7S,9S)-9-Glycoloyl-6,7,9,11-tetrahydroxy-7,8,9,10-tetrahydro-5,12-tetracenedione [ACD/IUPAC Name]
(7S-cis)-7,8,9,10-Tetrahydro-6,7,9,11-tetrahydroxy-9-(hydroxyacetyl)-5,12-naphthacenedione
5,12-Naphthacenedione, 7,8,9,10-tetrahydro-6,7,9,11-tetrahydroxy-9-(2-hydroxyacetyl)-, (7S,9S)- [ACD/Index Name]
5,12-Naphthacenedione, 7,8,9,10-tetrahydro-6,7,9,11-tetrahydroxy-9-(hydroxyacetyl)-, (7S-cis)-
(7S,9S)-6,7,9,11-TETRAHYDROXY-9-(2-HYDROXYACETYL)-5,7,8,9,10,12-HEXAHYDROTETRACENE-5,12-DIONE
(7S,9S)-6,7,9,11-TETRAHYDROXY-9-(2-HYDROXYACETYL)-8,10-DIHYDRO-7H-TETRACENE-5,12-DIONE
4-Demethoxyadriamycinone
4-Demethoxydoxorubicinone

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

Density: 1.7±0.1 g/cm3
Boiling Point: 676.1±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 104.3±3.0 kJ/mol
Flash Point: 376.7±28.0 °C
Index of Refraction: 1.770
Molar Refractivity: 93.0±0.3 cm3
#H bond acceptors: 8
#H bond donors: 5
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 2.86
ACD/LogD (pH 5.5): 2.20
ACD/BCF (pH 5.5): 27.46
ACD/KOC (pH 5.5): 371.89
ACD/LogD (pH 7.4): 1.98
ACD/BCF (pH 7.4): 16.70
ACD/KOC (pH 7.4): 226.23
Polar Surface Area: 152 Å2
Polarizability: 36.9±0.5 10-24cm3
Surface Tension: 108.8±3.0 dyne/cm
Molar Volume: 223.9±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) =  2.71

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  636.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  276.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.3E-019  (Modified Grain method)
    Subcooled liquid VP: 4.92E-016 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):  5.476
       log Kow used: 2.71 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1024.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.09E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.665E-020 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.71  (KowWin est)
  Log Kaw used:  -11.898  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.608
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0049
   Biowin2 (Non-Linear Model)     :   0.2888
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4281  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3429  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4768
   Biowin6 (MITI Non-Linear Model):   0.1976
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8113
 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):  6.56E-014 Pa (4.92E-016 mm Hg)
  Log Koa (Koawin est  ): 14.608
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.57E+007 
       Octanol/air (Koa) model:  99.5 
   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 =  46.7365 E-12 cm3/molecule-sec
      Half-Life =     0.229 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.746 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    :  129.5
      Log Koc:  2.112 

 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 = -0.103 (BCF = 0.7882)
       log Kow used: 2.71 (estimated)

 Volatilization from Water:
    Henry LC:  3.09E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.715E+010  hours   (1.548E+009 days)
    Half-Life from Model Lake : 4.052E+011  hours   (1.688E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               3.86  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.75  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       0.18            5.49         1000       
   Water     19.3            900          1000       
   Soil      80.3            1.8e+003     1000       
   Sediment  0.237           8.1e+003     0          
     Persistence Time: 1.12e+003 hr




                    

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