ChemSpider 2D Image | 3,7,8-Trihydroxy-5,10-dioxo-5,10-dihydrochromeno[5,4,3-cde]chromen-2-yl 6-deoxy-alpha-D-mannopyranoside | C20H16O12

3,7,8-Trihydroxy-5,10-dioxo-5,10-dihydrochromeno[5,4,3-cde]chromen-2-yl 6-deoxy-α-D-mannopyranoside

  • Molecular FormulaC20H16O12
  • Average mass448.334 Da
  • Monoisotopic mass448.064178 Da
  • ChemSpider ID8774937

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

[1]Benzopyrano[5,4,3-cde][1]benzopyran-5,10-dione, 2-[(6-deoxy-α-D-mannopyranosyl)oxy]-3,7,8-trihydroxy- [ACD/Index Name]
3,7,8-Trihydroxy-5,10-dioxo-5,10-dihydrochromeno[5,4,3-cde]chromen-2-yl 6-deoxy-α-D-mannopyranoside [ACD/IUPAC Name]
3,7,8-Trihydroxy-5,10-dioxo-5,10-dihydrochromeno[5,4,3-cde]chromen-2-yl-6-desoxy-α-D-mannopyranosid [German] [ACD/IUPAC Name]
6-Désoxy-α-D-mannopyranoside de 3,7,8-trihydroxy-5,10-dioxo-5,10-dihydrochroméno[5,4,3-cde]chromén-2-yle [French] [ACD/IUPAC Name]

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

Density: 1.9±0.1 g/cm3
Boiling Point: 876.8±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 133.5±3.0 kJ/mol
Flash Point: 314.3±27.8 °C
Index of Refraction: 1.790
Molar Refractivity: 100.0±0.3 cm3
#H bond acceptors: 12
#H bond donors: 6
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 2
ACD/LogP: 0.17
ACD/LogD (pH 5.5): -0.83
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.16
ACD/LogD (pH 7.4): -3.55
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 192 Å2
Polarizability: 39.7±0.5 10-24cm3
Surface Tension: 118.0±3.0 dyne/cm
Molar Volume: 236.3±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) =  -4.46

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  790.59  (Adapted Stein & Brown method)
    Melting Pt (deg C):  348.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.12E-025  (Modified Grain method)
    Subcooled liquid VP: 2.02E-021 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):  1e+006
       log Kow used: -4.46 (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:
       Acrylates
       Vinyl/Allyl Ethers
       Vinyl/Allyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.68E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.430E-031 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -4.46  (KowWin est)
  Log Kaw used:  -16.450  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.990
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1401
   Biowin2 (Non-Linear Model)     :   0.9905
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.4313  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.4160  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.1106
   Biowin6 (MITI Non-Linear Model):   0.4291
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.4325
 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):  2.69E-019 Pa (2.02E-021 mm Hg)
  Log Koa (Koawin est  ): 11.990
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.11E+013 
       Octanol/air (Koa) model:  0.24 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.95 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 352.8763 E-12 cm3/molecule-sec
      Half-Life =     0.030 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    21.824 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     5.670000 E-17 cm3/molecule-sec
      Half-Life =     0.202 Days (at 7E11 mol/cm3)
      Half-Life =      4.851 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: -4.46 (estimated)

 Volatilization from Water:
    Henry LC:  8.68E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.428E+015  hours   (5.951E+013 days)
    Half-Life from Model Lake : 1.558E+016  hours   (6.492E+014 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       0.122           0.633        1000       
   Water     43              208          1000       
   Soil      56.8            416          1000       
   Sediment  0.0744          1.87e+003    0          
     Persistence Time: 241 hr

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