ChemSpider 2D Image | DOXORUBICINOL AGLYCONE | C21H20O9

DOXORUBICINOL AGLYCONE

  • Molecular FormulaC21H20O9
  • Average mass416.378 Da
  • Monoisotopic mass416.110718 Da
  • ChemSpider ID110747
  • defined stereocentres - 3 of 3 defined stereocentres


More details:






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

(8S,10S)-8-[(1S)-1,2-Dihydroxyethyl]-6,8,10,11-tetrahydroxy-1-methoxy-7,8,9,10-tetrahydro-5,12-tetracendion [German] [ACD/IUPAC Name]
(8S,10S)-8-[(1S)-1,2-Dihydroxyethyl]-6,8,10,11-tetrahydroxy-1-methoxy-7,8,9,10-tetrahydro-5,12-tetracenedione [ACD/IUPAC Name]
(8S,10S)-8-[(1S)-1,2-Dihydroxyéthyl]-6,8,10,11-tétrahydroxy-1-méthoxy-7,8,9,10-tétrahydro-5,12-tétracènedione [French] [ACD/IUPAC Name]
5,12-Naphthacenedione, 8-[(1S)-1,2-dihydroxyethyl]-7,8,9,10-tetrahydro-6,8,10,11-tetrahydroxy-1-methoxy-, (8S,10S)- [ACD/Index Name]
56149-23-6 [RN]
DOXORUBICINOL AGLYCONE
(7S,9S)-9-[(1S)-1,2-dihydroxyethyl]-6,7,9,11-tetrahydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione
(7S,9S)-9-[(1S)-1,2-dihydroxyethyl]-6,7,9,11-tetrahydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-quinone
(8S,10S)-8-[(1S)-1,2-DIHYDROXYETHYL]-6,8,10,11-TETRAHYDROXY-1-METHOXY-5,7,8,9,10,12-HEXAHYDROTETRACENE-5,12-DIONE
(8S,10S)-8-[(1S)-1,2-DIHYDROXYETHYL]-6,8,10,11-TETRAHYDROXY-1-METHOXY-7,8,9,10-TETRAHYDROTETRACENE-5,12-DIONE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

LI15ZES27N [DBID]
UNII:LI15ZES27N [DBID]
UNII-LI15ZES27N [DBID]

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

Density: 1.7±0.1 g/cm3
Boiling Point: 748.6±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.6 mmHg at 25°C
Enthalpy of Vaporization: 114.5±3.0 kJ/mol
Flash Point: 267.5±26.4 °C
Index of Refraction: 1.745
Molar Refractivity: 101.3±0.3 cm3
#H bond acceptors: 9
#H bond donors: 6
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 2.13
ACD/LogD (pH 5.5): 1.99
ACD/BCF (pH 5.5): 18.92
ACD/KOC (pH 5.5): 284.35
ACD/LogD (pH 7.4): 1.64
ACD/BCF (pH 7.4): 8.63
ACD/KOC (pH 7.4): 129.66
Polar Surface Area: 165 Å2
Polarizability: 40.2±0.5 10-24cm3
Surface Tension: 100.8±3.0 dyne/cm
Molar Volume: 249.8±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) =  1.85

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  670.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  292.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.63E-020  (Modified Grain method)
    Subcooled liquid VP: 3.39E-017 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):  18.84
       log Kow used: 1.85 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.0419e+005 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 :   9.62E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.056E-021 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.85  (KowWin est)
  Log Kaw used:  -18.405  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.255
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2734
   Biowin2 (Non-Linear Model)     :   0.9215
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4816  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5254  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5617
   Biowin6 (MITI Non-Linear Model):   0.2625
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2586
 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):  4.52E-015 Pa (3.39E-017 mm Hg)
  Log Koa (Koawin est  ): 20.255
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.64E+008 
       Octanol/air (Koa) model:  4.42E+007 
   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 =  88.3169 E-12 cm3/molecule-sec
      Half-Life =     0.121 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.453 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    :  94.13
      Log Koc:  1.974 

 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 = -0.766 (BCF = 0.1713)
       log Kow used: 1.85 (estimated)

 Volatilization from Water:
    Henry LC:  9.62E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.242E+017  hours   (5.175E+015 days)
    Half-Life from Model Lake : 1.355E+018  hours   (5.645E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               2.13  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.03  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       0.00531         2.91         1000       
   Water     26.1            900          1000       
   Soil      73.8            1.8e+003     1000       
   Sediment  0.0859          8.1e+003     0          
     Persistence Time: 1.32e+003 hr




                    

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