ChemSpider 2D Image | (1R,2S,3S,4S)-1,2,3,4,5-Pentahydroxy-7-methoxy-2-methyl-1,2,3,4-tetrahydro-9,10-anthracenedione | C16H16O8

(1R,2S,3S,4S)-1,2,3,4,5-Pentahydroxy-7-methoxy-2-methyl-1,2,3,4-tetrahydro-9,10-anthracenedione

  • Molecular FormulaC16H16O8
  • Average mass336.293 Da
  • Monoisotopic mass336.084503 Da
  • ChemSpider ID154855

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(1R,2S,3S,4S)-1,2,3,4,5-Pentahydroxy-7-methoxy-2-methyl-1,2,3,4-tetrahydro-9,10-anthracendion [German] [ACD/IUPAC Name]
(1R,2S,3S,4S)-1,2,3,4,5-Pentahydroxy-7-methoxy-2-methyl-1,2,3,4-tetrahydro-9,10-anthracenedione [ACD/IUPAC Name]
(1R,2S,3S,4S)-1,2,3,4,5-Pentahydroxy-7-méthoxy-2-méthyl-1,2,3,4-tétrahydro-9,10-anthracènedione [French] [ACD/IUPAC Name]
9,10-Anthracenedione, 1,2,3,4-tetrahydro-1,2,3,4,5-pentahydroxy-7-methoxy-2-methyl-, (1R,2S,3S,4S)- [ACD/Index Name]
(1R,2S,3S,4S)-1,2,3,4,5-PENTAHYDROXY-7-METHOXY-2-METHYL-1,2,3,4,9,10-HEXAHYDROANTHRACENE-9,10-DIONE
(1R,2S,3S,4S)-1,2,3,4,5-PENTAHYDROXY-7-METHOXY-2-METHYL-3,4-DIHYDRO-1H-ANTHRACENE-9,10-DIONE
149715-93-5 [RN]
9,10-ANTHRACENEDIONE,1,2,3,4-TETRAHYDRO-1,2,3,4,5-PENTAHYDROXY-7-METHOXY-2-METHYL-, (1R,2S,3S,4S)-
Altersolanol E

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.7±0.1 g/cm3
Boiling Point: 656.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 101.6±3.0 kJ/mol
Flash Point: 246.5±25.0 °C
Index of Refraction: 1.719
Molar Refractivity: 78.0±0.4 cm3
#H bond acceptors: 8
#H bond donors: 5
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 1
ACD/LogP: 2.68
ACD/LogD (pH 5.5): 1.02
ACD/BCF (pH 5.5): 3.32
ACD/KOC (pH 5.5): 77.65
ACD/LogD (pH 7.4): -0.16
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 5.14
Polar Surface Area: 145 Å2
Polarizability: 30.9±0.5 10-24cm3
Surface Tension: 100.6±5.0 dyne/cm
Molar Volume: 197.7±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) =  -0.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  561.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  241.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.28E-016  (Modified Grain method)
    Subcooled liquid VP: 1.8E-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):  3.477e+004
       log Kow used: -0.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.91E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.054E-020 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.10  (KowWin est)
  Log Kaw used:  -17.549  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.449
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1411
   Biowin2 (Non-Linear Model)     :   0.8923
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6771  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6698  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8122
   Biowin6 (MITI Non-Linear Model):   0.4007
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1434
 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):  2.4E-011 Pa (1.8E-013 mm Hg)
  Log Koa (Koawin est  ): 17.449
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.25E+005 
       Octanol/air (Koa) model:  6.9E+004 
   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 = 222.6393 E-12 cm3/molecule-sec
      Half-Life =     0.048 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.577 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.393750 E-17 cm3/molecule-sec
      Half-Life =     0.155 Days (at 7E11 mol/cm3)
      Half-Life =      3.720 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    :  10
      Log Koc:  1.000 

 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 = 0.500 (BCF = 3.162)
       log Kow used: -0.10 (estimated)

 Volatilization from Water:
    Henry LC:  6.91E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.554E+016  hours   (6.474E+014 days)
    Half-Life from Model Lake : 1.695E+017  hours   (7.063E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       7.62e-006       0.88         1000       
   Water     45.9            900          1000       
   Soil      54              1.8e+003     1000       
   Sediment  0.0888          8.1e+003     0          
     Persistence Time: 980 hr

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