ChemSpider 2D Image | MFCD07370132 | C27H28O9

MFCD07370132

  • Molecular FormulaC27H28O9
  • Average mass496.506 Da
  • Monoisotopic mass496.173340 Da
  • ChemSpider ID17346493
  • defined stereocentres - 5 of 5 defined stereocentres


More details:






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

(6S)-2,6-Anhydro-1-deoxy-6-(1-hydroxy-10,12-dimethoxy-8-methyl-6-oxo-6H-dibenzo[c,h]chromen-4-yl)-4-C-methyl-L-glucitol [ACD/IUPAC Name]
(6S)-2,6-Anhydro-1-desoxy-6-(1-hydroxy-10,12-dimethoxy-8-methyl-6-oxo-6H-dibenzo[c,h]chromen-4-yl)-4-C-methyl-L-glucitol [German] [ACD/IUPAC Name]
(6S)-2,6-Anhydro-1-désoxy-6-(1-hydroxy-10,12-diméthoxy-8-méthyl-6-oxo-6H-dibenzo[c,h]chromén-4-yl)-4-C-méthyl-L-glucitol [French] [ACD/IUPAC Name]
6H-Benzo(d)naphtho(1,2-b)pyran-6-one, 4-(6-deoxy-3-C-methyl-β-gulopyranosyl)-1-hydroxy-10,12-dimethoxy-8-methyl-
83852-56-6 [RN]
Chrysomycin B
L-Glucitol, 2,6-anhydro-1-deoxy-6-C-(1-hydroxy-10,12-dimethoxy-8-methyl-6-oxo-6H-benzo[d]naphtho[1,2-b]pyran-4-yl)-4-C-methyl-, (6S)- [ACD/Index Name]
MFCD07370132
6H-Benzo[d]naphtho[1,2-b]pyran-6-one,4-(6-deoxy-3-C-methyl-b-gulopyranosyl)-1-hydroxy-10,12-dimethoxy-8-methyl- (9CI)

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

C6491_SIGMA [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 784.0±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.9 mmHg at 25°C
Enthalpy of Vaporization: 119.6±3.0 kJ/mol
Flash Point: 265.9±26.4 °C
Index of Refraction: 1.663
Molar Refractivity: 130.4±0.3 cm3
#H bond acceptors: 9
#H bond donors: 4
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.99
ACD/LogD (pH 5.5): 4.23
ACD/BCF (pH 5.5): 963.46
ACD/KOC (pH 5.5): 4756.87
ACD/LogD (pH 7.4): 4.20
ACD/BCF (pH 7.4): 901.82
ACD/KOC (pH 7.4): 4452.51
Polar Surface Area: 135 Å2
Polarizability: 51.7±0.5 10-24cm3
Surface Tension: 63.6±3.0 dyne/cm
Molar Volume: 352.1±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) =  1.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  729.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  319.75  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.4E-022  (Modified Grain method)
    Subcooled liquid VP: 2.93E-019 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):  7.583
       log Kow used: 1.72 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  726.41 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters
       Phenols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.54E-023  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.206E-023 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.72  (KowWin est)
  Log Kaw used:  -20.984  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.704
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9058
   Biowin2 (Non-Linear Model)     :   0.9570
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2066  (months      )
   Biowin4 (Primary Survey Model) :   3.5815  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5366
   Biowin6 (MITI Non-Linear Model):   0.0444
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1030
 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):  3.91E-017 Pa (2.93E-019 mm Hg)
  Log Koa (Koawin est  ): 22.704
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.68E+010 
       Octanol/air (Koa) model:  1.24E+010 
   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 = 312.5283 E-12 cm3/molecule-sec
      Half-Life =     0.034 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.641 Min
   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    :  584.6
      Log Koc:  2.767 

 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 = 0.623 (BCF = 4.198)
       log Kow used: 1.72 (estimated)

 Volatilization from Water:
    Henry LC:  2.54E-023 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.136E+019  hours   (2.14E+018 days)
    Half-Life from Model Lake : 5.603E+020  hours   (2.335E+019 days)

 Removal In Wastewater Treatment:
    Total removal:               2.06  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.96  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       0.00158         0.821        1000       
   Water     29.8            1.44e+003    1000       
   Soil      70.1            2.88e+003    1000       
   Sediment  0.0891          1.3e+004     0          
     Persistence Time: 1.6e+003 hr




                    

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