ChemSpider 2D Image | 9,9-Dimethyl-5-oxo-1,3,4,5,10,11-hexahydro-2H,9H-benzo[c]pyrano[3,2-g]chromen-7-yl beta-D-galactopyranoside | C24H30O9

9,9-Dimethyl-5-oxo-1,3,4,5,10,11-hexahydro-2H,9H-benzo[c]pyrano[3,2-g]chromen-7-yl β-D-galactopyranoside

  • Molecular FormulaC24H30O9
  • Average mass462.490 Da
  • Monoisotopic mass462.188995 Da
  • ChemSpider ID17473508

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

5H,9H-Benzo[d]benzo[1,2-b:5,4-b']dipyran-5-one, 7-(β-D-galactopyranosyloxy)-1,2,3,4,10,11-hexahydro-9,9-dimethyl- [ACD/Index Name]
9,9-Dimethyl-5-oxo-1,3,4,5,10,11-hexahydro-2H,9H-benzo[c]pyrano[3,2-g]chromen-7-yl β-D-galactopyranoside [ACD/IUPAC Name]
9,9-Dimethyl-5-oxo-1,3,4,5,10,11-hexahydro-2H,9H-benzo[c]pyrano[3,2-g]chromen-7-yl-β-D-galactopyranosid [German] [ACD/IUPAC Name]
β-D-Galactopyranoside de 9,9-diméthyl-5-oxo-1,3,4,5,10,11-hexahydro-2H,9H-benzo[c]pyrano[3,2-g]chromén-7-yle [French] [ACD/IUPAC Name]
887604-86-6 [RN]
9,9-dimethyl-7-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4,10,11-hexahydroisochromeno[4,3-g]chromen-5-one

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 725.6±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.5 mmHg at 25°C
    Enthalpy of Vaporization: 111.2±3.0 kJ/mol
    Flash Point: 249.8±26.4 °C
    Index of Refraction: 1.650
    Molar Refractivity: 114.5±0.4 cm3
    #H bond acceptors: 9
    #H bond donors: 4
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 1.66
    ACD/LogD (pH 5.5): 1.90
    ACD/BCF (pH 5.5): 16.28
    ACD/KOC (pH 5.5): 256.43
    ACD/LogD (pH 7.4): 1.90
    ACD/BCF (pH 7.4): 16.28
    ACD/KOC (pH 7.4): 256.43
    Polar Surface Area: 135 Å2
    Polarizability: 45.4±0.5 10-24cm3
    Surface Tension: 74.0±5.0 dyne/cm
    Molar Volume: 313.9±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) =  2.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  669.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  291.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.96E-020  (Modified Grain method)
    Subcooled liquid VP: 3.65E-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):  8.697
       log Kow used: 2.52 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4684.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.91E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.771E-021 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.52  (KowWin est)
  Log Kaw used:  -17.107  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.627
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1237
   Biowin2 (Non-Linear Model)     :   0.9927
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5453  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8498  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9477
   Biowin6 (MITI Non-Linear Model):   0.3949
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5504
 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):  4.87E-015 Pa (3.65E-017 mm Hg)
  Log Koa (Koawin est  ): 19.627
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.16E+008 
       Octanol/air (Koa) model:  1.04E+007 
   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 = 215.1995 E-12 cm3/molecule-sec
      Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.596 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =  1064.699951 E-17 cm3/molecule-sec
      Half-Life =     0.001 Days (at 7E11 mol/cm3)
      Half-Life =      1.550 Min
   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    :  78.48
      Log Koc:  1.895 

 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 = 0.593 (BCF = 3.915)
       log Kow used: 2.52 (estimated)

 Volatilization from Water:
    Henry LC:  1.91E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.592E+015  hours   (2.747E+014 days)
    Half-Life from Model Lake : 7.192E+016  hours   (2.996E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               3.15  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.05  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       0.00126         0.0253       1000       
   Water     22.7            900          1000       
   Soil      77.1            1.8e+003     1000       
   Sediment  0.193           8.1e+003     0          
     Persistence Time: 958 hr

    Click to predict properties on the Chemicalize site


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