ChemSpider 2D Image | (5R,6R,7S)-5,6,7,9,10-Pentahydroxy-2-methoxy-7-methyl-5,6,7,8-tetrahydro-1,4-anthracenedione | C16H16O8

(5R,6R,7S)-5,6,7,9,10-Pentahydroxy-2-methoxy-7-methyl-5,6,7,8-tetrahydro-1,4-anthracenedione

  • Molecular FormulaC16H16O8
  • Average mass336.293 Da
  • Monoisotopic mass336.084503 Da
  • ChemSpider ID28612
  • defined stereocentres - 3 of 3 defined stereocentres


More details:






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

(5R,6R,7S)-5,6,7,9,10-Pentahydroxy-2-methoxy-7-methyl-5,6,7,8-tetrahydro-1,4-anthracendion [German] [ACD/IUPAC Name]
(5R,6R,7S)-5,6,7,9,10-Pentahydroxy-2-methoxy-7-methyl-5,6,7,8-tetrahydro-1,4-anthracenedione [ACD/IUPAC Name]
(5R,6R,7S)-5,6,7,9,10-Pentahydroxy-2-méthoxy-7-méthyl-5,6,7,8-tétrahydro-1,4-anthracènedione [French] [ACD/IUPAC Name]
1,4-Anthracenedione, 5,6,7,8-tetrahydro-5,6,7,9,10-pentahydroxy-2-methoxy-7-methyl-, (5R,6R,7S)- [ACD/Index Name]
(5R,6R,7S)-5,6,7,9,10-PENTAHYDROXY-2-METHOXY-7-METHYL-1,4,5,6,7,8-HEXAHYDROANTHRACENE-1,4-DIONE
(5R,6R,7S)-5,6,7,9,10-PENTAHYDROXY-2-METHOXY-7-METHYL-6,8-DIHYDRO-5H-ANTHRACENE-1,4-DIONE
1,2,3,4-Tetrahydro-1-β,2-β,3-β,5,8-pentahydroxy-6-methoxy-3-methylanthraquinone
1,4-Anthracenedione, 5,6,7,8-tetrahydro-5,6,7,9,10-pentahydroxy-2-methoxy-7-methyl-, (5S-(5α,6β,7β))-
21879-81-2 [RN]
5,6,7,8-Tetrahydro-5,6,7,9,10-pentahydroxy-2-methoxy-7-methyl-1,4-anthracenedione (5S-(5α,6β,7β))-
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.7±0.1 g/cm3
Boiling Point: 606.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 94.8±3.0 kJ/mol
Flash Point: 227.0±25.0 °C
Index of Refraction: 1.729
Molar Refractivity: 78.2±0.4 cm3
#H bond acceptors: 8
#H bond donors: 5
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 1
ACD/LogP: 0.69
ACD/LogD (pH 5.5): 0.93
ACD/BCF (pH 5.5): 2.97
ACD/KOC (pH 5.5): 75.04
ACD/LogD (pH 7.4): 0.33
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 18.73
Polar Surface Area: 145 Å2
Polarizability: 31.0±0.5 10-24cm3
Surface Tension: 104.9±5.0 dyne/cm
Molar Volume: 196.3±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) =  0.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  560.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  240.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.68E-016  (Modified Grain method)
    Subcooled liquid VP: 1.88E-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):  1.434e+004
       log Kow used: 0.35 (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
       Vinyl/Allyl Ethers
       Benzyl Alcohols
       Quinone/Hydroquinone

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.36E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.678E-020 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.35  (KowWin est)
  Log Kaw used:  -16.255  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.605
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6736
   Biowin2 (Non-Linear Model)     :   0.0393
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5481  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4247  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4209
   Biowin6 (MITI Non-Linear Model):   0.1031
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3941
 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):  2.51E-011 Pa (1.88E-013 mm Hg)
  Log Koa (Koawin est  ): 16.605
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.2E+005 
       Octanol/air (Koa) model:  9.89E+003 
   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 =  85.8835 E-12 cm3/molecule-sec
      Half-Life =     0.125 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.494 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.875000 E-17 cm3/molecule-sec
      Half-Life =     1.310 Days (at 7E11 mol/cm3)
      Half-Life =     31.433 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: 0.35 (estimated)

 Volatilization from Water:
    Henry LC:  1.36E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.895E+014  hours   (3.289E+013 days)
    Half-Life from Model Lake : 8.612E+015  hours   (3.589E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  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       0.000142        2.73         1000       
   Water     45              900          1000       
   Soil      54.9            1.8e+003     1000       
   Sediment  0.0882          8.1e+003     0          
     Persistence Time: 992 hr




                    

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