ChemSpider 2D Image | 8-Acetyl-6,8,11-trihydroxy-1-methoxy-7,8,9,10-tetrahydro-5,12-tetracenedione | C21H18O7

8-Acetyl-6,8,11-trihydroxy-1-methoxy-7,8,9,10-tetrahydro-5,12-tetracenedione

  • Molecular FormulaC21H18O7
  • Average mass382.363 Da
  • Monoisotopic mass382.105255 Da
  • ChemSpider ID142184

More details:






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

5,12-Naphthacenedione, 8-acetyl-7,8,9,10-tetrahydro-6,8,11-trihydroxy-1-methoxy- [ACD/Index Name]
8-Acetyl-6,8,11-trihydroxy-1-methoxy-7,8,9,10-tetrahydro-5,12-tetracendion [German] [ACD/IUPAC Name]
8-Acetyl-6,8,11-trihydroxy-1-methoxy-7,8,9,10-tetrahydro-5,12-tetracenedione [ACD/IUPAC Name]
8-Acétyl-6,8,11-trihydroxy-1-méthoxy-7,8,9,10-tétrahydro-5,12-tétracènedione [French] [ACD/IUPAC Name]
35994-56-0 [RN]
40755-39-3 [RN]
7-Deoxydaunomycinone
7-Deoxydaunorubicin aglycone
7-Desoxydaunomycinone
8-acetyl-6,8,11-trihydroxy-1-methoxy-5,7,8,9,10,12-hexahydrotetracene-5,12-dione
More...

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

Density: 1.5±0.1 g/cm3
Boiling Point: 692.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 106.5±3.0 kJ/mol
Flash Point: 250.2±25.0 °C
Index of Refraction: 1.688
Molar Refractivity: 96.6±0.3 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 4.07
ACD/LogD (pH 5.5): 3.59
ACD/BCF (pH 5.5): 313.51
ACD/KOC (pH 5.5): 2122.87
ACD/LogD (pH 7.4): 3.29
ACD/BCF (pH 7.4): 158.82
ACD/KOC (pH 7.4): 1075.43
Polar Surface Area: 121 Å2
Polarizability: 38.3±0.5 10-24cm3
Surface Tension: 76.6±3.0 dyne/cm
Molar Volume: 253.4±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) =  4.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  580.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  250.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.16E-015  (Modified Grain method)
    Subcooled liquid VP: 6.07E-013 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):  0.8684
       log Kow used: 4.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  53.388 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.20E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.251E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.26  (KowWin est)
  Log Kaw used:  -13.883  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.143
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8749
   Biowin2 (Non-Linear Model)     :   0.4296
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9796  (months      )
   Biowin4 (Primary Survey Model) :   3.0954  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2529
   Biowin6 (MITI Non-Linear Model):   0.0508
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1434
 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):  8.09E-011 Pa (6.07E-013 mm Hg)
  Log Koa (Koawin est  ): 18.143
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.71E+004 
       Octanol/air (Koa) model:  3.41E+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 =  45.5743 E-12 cm3/molecule-sec
      Half-Life =     0.235 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.816 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    :  974.1
      Log Koc:  2.989 

 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 = 1.738 (BCF = 54.76)
       log Kow used: 4.26 (estimated)

 Volatilization from Water:
    Henry LC:  3.2E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.578E+012  hours   (1.491E+011 days)
    Half-Life from Model Lake : 3.903E+013  hours   (1.626E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              43.12  percent
    Total biodegradation:        0.42  percent
    Total sludge adsorption:    42.69  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       0.00348         5.63         1000       
   Water     8.24            1.44e+003    1000       
   Soil      87.1            2.88e+003    1000       
   Sediment  4.63            1.3e+004     0          
     Persistence Time: 2.94e+003 hr




                    

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