ChemSpider 2D Image | 4-(1,3-Benzodioxol-5-yl)-6-hydroxy-1-oxo-1,3-dihydronaphtho[2,3-c]furan-5-yl beta-D-glucopyranoside | C25H22O11

4-(1,3-Benzodioxol-5-yl)-6-hydroxy-1-oxo-1,3-dihydronaphtho[2,3-c]furan-5-yl β-D-glucopyranoside

  • Molecular FormulaC25H22O11
  • Average mass498.436 Da
  • Monoisotopic mass498.116211 Da
  • ChemSpider ID8633984

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

4-(1,3-Benzodioxol-5-yl)-6-hydroxy-1-oxo-1,3-dihydronaphtho[2,3-c]furan-5-yl β-D-glucopyranoside [ACD/IUPAC Name]
4-(1,3-Benzodioxol-5-yl)-6-hydroxy-1-oxo-1,3-dihydronaphtho[2,3-c]furan-5-yl-β-D-glucopyranosid [German] [ACD/IUPAC Name]
Naphtho[2,3-c]furan-1(3H)-one, 4-(1,3-benzodioxol-5-yl)-5-(β-D-glucopyranosyloxy)-6-hydroxy- [ACD/Index Name]
β-D-Glucopyranoside de 4-(1,3-benzodioxol-5-yl)-6-hydroxy-1-oxo-1,3-dihydronaphto[2,3-c]furan-5-yle [French] [ACD/IUPAC Name]
131189-74-7 [RN]
Elenoside

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

Density: 1.6±0.1 g/cm3
Boiling Point: 859.0±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 130.8±3.0 kJ/mol
Flash Point: 297.7±27.8 °C
Index of Refraction: 1.739
Molar Refractivity: 121.7±0.3 cm3
#H bond acceptors: 11
#H bond donors: 5
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 2
ACD/LogP: 0.00
ACD/LogD (pH 5.5): 0.21
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 30.08
ACD/LogD (pH 7.4): -0.52
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 5.58
Polar Surface Area: 164 Å2
Polarizability: 48.3±0.5 10-24cm3
Surface Tension: 88.0±3.0 dyne/cm
Molar Volume: 302.2±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) =  -0.89

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  766.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  337.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.12E-024  (Modified Grain method)
    Subcooled liquid VP: 1.44E-020 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):  4258
       log Kow used: -0.89 (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:
       Esters
       Phenols
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.62E-025  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.346E-028 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.89  (KowWin est)
  Log Kaw used:  -23.179  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.289
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5250
   Biowin2 (Non-Linear Model)     :   0.0660
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8500  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9629  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6003
   Biowin6 (MITI Non-Linear Model):   0.0273
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6150
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  1.92E-018 Pa (1.44E-020 mm Hg)
  Log Koa (Koawin est  ): 22.289
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.56E+012 
       Octanol/air (Koa) model:  4.78E+009 
   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 = 438.0945 E-12 cm3/molecule-sec
      Half-Life =     0.024 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    17.579 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    14.095000 E-17 cm3/molecule-sec
      Half-Life =     0.081 Days (at 7E11 mol/cm3)
      Half-Life =      1.951 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: -0.89 (estimated)

 Volatilization from Water:
    Henry LC:  1.62E-025 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.069E+021  hours   (3.362E+020 days)
    Half-Life from Model Lake : 8.802E+022  hours   (3.668E+021 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       0.000675        0.451        1000       
   Water     39              360          1000       
   Soil      60.9            720          1000       
   Sediment  0.0715          3.24e+003    0          
     Persistence Time: 575 hr

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