ChemSpider 2D Image | 5-Hydroxy-8-methoxy-2-methyl-4-oxo-4H-benzo[g]chromen-6-yl beta-D-glucopyranoside | C21H22O10

5-Hydroxy-8-methoxy-2-methyl-4-oxo-4H-benzo[g]chromen-6-yl β-D-glucopyranoside

  • Molecular FormulaC21H22O10
  • Average mass434.393 Da
  • Monoisotopic mass434.121307 Da
  • ChemSpider ID2299812

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

4H-Naphtho(2,3-b)pyran-4-one, 6-(β-D-glucopyranosyloxy)-5-hydroxy-8-methoxy-2-methyl-
4H-Naphtho[2,3-b]pyran-4-one, 6-(β-D-glucopyranosyloxy)-5-hydroxy-8-methoxy-2-methyl- [ACD/Index Name]
5-Hydroxy-8-methoxy-2-methyl-4-oxo-4H-benzo[g]chromen-6-yl β-D-glucopyranoside [ACD/IUPAC Name]
5-Hydroxy-8-methoxy-2-methyl-4-oxo-4H-benzo[g]chromen-6-yl-β-D-glucopyranosid [German] [ACD/IUPAC Name]
6-(β-D-Glucopyranosyloxy)-5-hydroxy-8-methoxy-2-methyl-4H-naphtho(2,3-b)pyran-4-one
β-D-Glucopyranoside de 5-hydroxy-8-méthoxy-2-méthyl-4-oxo-4H-benzo[g]chromén-6-yle [French] [ACD/IUPAC Name]
132922-80-6 [RN]
Rubrofusarin-6-glucoside

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

Density: 1.6±0.1 g/cm3
Boiling Point: 734.8±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.5 mmHg at 25°C
Enthalpy of Vaporization: 112.5±3.0 kJ/mol
Flash Point: 260.2±26.4 °C
Index of Refraction: 1.690
Molar Refractivity: 106.6±0.3 cm3
#H bond acceptors: 10
#H bond donors: 5
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 2
ACD/LogP: 0.42
ACD/LogD (pH 5.5): 0.74
ACD/BCF (pH 5.5): 2.00
ACD/KOC (pH 5.5): 52.92
ACD/LogD (pH 7.4): -0.55
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.76
Polar Surface Area: 155 Å2
Polarizability: 42.3±0.5 10-24cm3
Surface Tension: 78.1±3.0 dyne/cm
Molar Volume: 278.7±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) =  1.36

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  667.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  290.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.74E-020  (Modified Grain method)
    Subcooled liquid VP: 4.25E-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):  494.5
       log Kow used: 1.36 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.7691e+005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Phenols
       Vinyl/Allyl Ketones
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.04E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.479E-023 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.36  (KowWin est)
  Log Kaw used:  -20.079  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.439
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3467
   Biowin2 (Non-Linear Model)     :   0.9938
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7299  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.9779  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9768
   Biowin6 (MITI Non-Linear Model):   0.3531
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0371
 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):  5.67E-015 Pa (4.25E-017 mm Hg)
  Log Koa (Koawin est  ): 21.439
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.29E+008 
       Octanol/air (Koa) model:  6.75E+008 
   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 = 293.5564 E-12 cm3/molecule-sec
      Half-Life =     0.036 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.234 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     5.687500 E-17 cm3/molecule-sec
      Half-Life =     0.201 Days (at 7E11 mol/cm3)
      Half-Life =      4.836 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    :  42.27
      Log Koc:  1.626 

 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 = -1.147 (BCF = 0.07136)
       log Kow used: 1.36 (estimated)

 Volatilization from Water:
    Henry LC:  2.04E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.982E+018  hours   (2.492E+017 days)
    Half-Life from Model Lake : 6.526E+019  hours   (2.719E+018 days)

 Removal In Wastewater Treatment:
    Total removal:               1.94  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.85  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       0.000109        0.741        1000       
   Water     35.5            900          1000       
   Soil      64.4            1.8e+003     1000       
   Sediment  0.0837          8.1e+003     0          
     Persistence Time: 1.14e+003 hr

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