ChemSpider 2D Image | 6-Oxo-6H-benzo[c]chromen-3-yl beta-D-glucopyranoside | C19H18O8

6-Oxo-6H-benzo[c]chromen-3-yl β-D-glucopyranoside

  • Molecular FormulaC19H18O8
  • Average mass374.341 Da
  • Monoisotopic mass374.100159 Da
  • ChemSpider ID5438267

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

6H-Dibenzo[b,d]pyran-6-one, 3-(β-D-glucopyranosyloxy)- [ACD/Index Name]
6-Oxo-6H-benzo[c]chromen-3-yl β-D-glucopyranoside [ACD/IUPAC Name]
6-Oxo-6H-benzo[c]chromen-3-yl-β-D-glucopyranosid [German] [ACD/IUPAC Name]
β-D-Glucopyranoside de 6-oxo-6H-benzo[c]chromén-3-yle [French] [ACD/IUPAC Name]
3-(3,4,5-Trihydroxy-6-hydroxymethyl-tetrahydro-pyran-2-yloxy)-benzo[c]chromen-6-one
3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzo[c]chromen-6-one
3-[(2S,4S,5S,3R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2H-3,4,5,6-tetrahydropyran-2-yloxy]benzo[c]chromen-6-one
768382-45-2 [RN]

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

ZINC04064228 [DBID]

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

    Density: 1.6±0.1 g/cm3
    Boiling Point: 666.3±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.1 mmHg at 25°C
    Enthalpy of Vaporization: 102.9±3.0 kJ/mol
    Flash Point: 243.6±25.0 °C
    Index of Refraction: 1.683
    Molar Refractivity: 91.2±0.3 cm3
    #H bond acceptors: 8
    #H bond donors: 4
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 0.89
    ACD/LogD (pH 5.5): 1.15
    ACD/BCF (pH 5.5): 4.41
    ACD/KOC (pH 5.5): 100.67
    ACD/LogD (pH 7.4): 1.15
    ACD/BCF (pH 7.4): 4.41
    ACD/KOC (pH 7.4): 100.67
    Polar Surface Area: 126 Å2
    Polarizability: 36.2±0.5 10-24cm3
    Surface Tension: 79.0±3.0 dyne/cm
    Molar Volume: 240.7±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) =  -0.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  601.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  260.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.05E-017  (Modified Grain method)
    Subcooled liquid VP: 7.61E-015 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):  8542
       log Kow used: -0.34 (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
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.29E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.182E-021 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.34  (KowWin est)
  Log Kaw used:  -14.590  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.250
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6837
   Biowin2 (Non-Linear Model)     :   0.3509
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1347  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0349  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7528
   Biowin6 (MITI Non-Linear Model):   0.1565
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6454
 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):  1.01E-012 Pa (7.61E-015 mm Hg)
  Log Koa (Koawin est  ): 14.250
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.96E+006 
       Octanol/air (Koa) model:  43.7 
   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 = 321.6394 E-12 cm3/molecule-sec
      Half-Life =     0.033 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.943 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     6.150000 E-17 cm3/molecule-sec
      Half-Life =     0.186 Days (at 7E11 mol/cm3)
      Half-Life =      4.472 Hrs
   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: -0.34 (estimated)

 Volatilization from Water:
    Henry LC:  6.29E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.801E+013  hours   (7.504E+011 days)
    Half-Life from Model Lake : 1.965E+014  hours   (8.186E+012 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       0.0678          0.677        1000       
   Water     44.9            360          1000       
   Soil      55              720          1000       
   Sediment  0.0825          3.24e+003    0          
     Persistence Time: 393 hr

    Click to predict properties on the Chemicalize site


    Advertisement