ChemSpider 2D Image | 6a,12a-Dihydro-6H-[1,3]dioxolo[5,6][1]benzofuro[3,2-c]chromen-3-yl hexopyranoside | C22H22O10

6a,12a-Dihydro-6H-[1,3]dioxolo[5,6][1]benzofuro[3,2-c]chromen-3-yl hexopyranoside

  • Molecular FormulaC22H22O10
  • Average mass446.404 Da
  • Monoisotopic mass446.121307 Da
  • ChemSpider ID3682954

More details:






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

6a,12a-Dihydro-6H-[1,3]dioxolo[5,6][1]benzofuro[3,2-c]chromen-3-yl hexopyranoside [ACD/IUPAC Name]
6a,12a-Dihydro-6H-[1,3]dioxolo[5,6][1]benzofuro[3,2-c]chromen-3-ylhexopyranosid [German] [ACD/IUPAC Name]
Hexopyranoside de 6a,12a-dihydro-6H-[1,3]dioxolo[5,6][1]benzofuro[3,2-c]chromén-3-yle [French] [ACD/IUPAC Name]
Hexopyranoside, 6a,12a-dihydro-6H-[1,3]dioxolo[5,6]benzofuro[3,2-c][1]benzopyran-3-yl [ACD/Index Name]
(-)-maackiain-3-O-glucoside
2-((12bR,6bR)(12b,6b-dihydro-10H-chromano[3,4-d]1,3-dioxolano[4',5'-5,4]benzo[ b]furan-4-yloxy))-6-(hydroxymethyl)-2H-3,4,5,6-tetrahydropyran-3,4,5-triol
trifolirhizin

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

Density: 1.6±0.1 g/cm3
Boiling Point: 658.7±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 101.9±3.0 kJ/mol
Flash Point: 352.2±31.5 °C
Index of Refraction: 1.681
Molar Refractivity: 106.2±0.3 cm3
#H bond acceptors: 10
#H bond donors: 4
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 0.75
ACD/LogD (pH 5.5): 0.62
ACD/BCF (pH 5.5): 1.73
ACD/KOC (pH 5.5): 51.45
ACD/LogD (pH 7.4): 0.62
ACD/BCF (pH 7.4): 1.73
ACD/KOC (pH 7.4): 51.45
Polar Surface Area: 136 Å2
Polarizability: 42.1±0.5 10-24cm3
Surface Tension: 76.5±3.0 dyne/cm
Molar Volume: 280.7±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) =  -1.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  620.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  268.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.76E-018  (Modified Grain method)
    Subcooled liquid VP: 1.79E-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):  3.114e+004
       log Kow used: -1.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.0258e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.38E-023  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.108E-023 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.53  (KowWin est)
  Log Kaw used:  -20.584  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.054
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0570
   Biowin2 (Non-Linear Model)     :   0.9789
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5256  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.9405  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9821
   Biowin6 (MITI Non-Linear Model):   0.5207
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0225
 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):  2.39E-013 Pa (1.79E-015 mm Hg)
  Log Koa (Koawin est  ): 19.054
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.26E+007 
       Octanol/air (Koa) model:  2.78E+006 
   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 = 285.8922 E-12 cm3/molecule-sec
      Half-Life =     0.037 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.937 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  88.14
      Log Koc:  1.945 

 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: -1.53 (estimated)

 Volatilization from Water:
    Henry LC:  6.38E-023 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.941E+019  hours   (8.088E+017 days)
    Half-Life from Model Lake : 2.118E+020  hours   (8.823E+018 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       8.32e-007       0.898        1000       
   Water     46.4            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0891          8.1e+003     0          
     Persistence Time: 973 hr




                    

Click to predict properties on the Chemicalize site






Advertisement