ChemSpider 2D Image | 5,7-Dihydroxy-4-oxo-2-(3,4,5-trihydroxyphenyl)-4H-chromen-3-yl beta-D-arabinofuranoside | C20H18O12

5,7-Dihydroxy-4-oxo-2-(3,4,5-trihydroxyphenyl)-4H-chromen-3-yl β-D-arabinofuranoside

  • Molecular FormulaC20H18O12
  • Average mass450.350 Da
  • Monoisotopic mass450.079834 Da
  • ChemSpider ID10173074

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

4H-1-Benzopyran-4-one, 3-(β-D-arabinofuranosyloxy)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)- [ACD/Index Name]
5,7-Dihydroxy-4-oxo-2-(3,4,5-trihydroxyphenyl)-4H-chromen-3-yl β-D-arabinofuranoside [ACD/IUPAC Name]
5,7-Dihydroxy-4-oxo-2-(3,4,5-trihydroxyphenyl)-4H-chromen-3-yl-β-D-arabinofuranosid [German] [ACD/IUPAC Name]
β-D-Arabinofuranoside de 5,7-dihydroxy-4-oxo-2-(3,4,5-trihydroxyphényl)-4H-chromén-3-yle [French] [ACD/IUPAC Name]

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

Density: 2.0±0.1 g/cm3
Boiling Point: 945.4±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 144.1±3.0 kJ/mol
Flash Point: 335.1±27.8 °C
Index of Refraction: 1.834
Molar Refractivity: 101.4±0.4 cm3
#H bond acceptors: 12
#H bond donors: 8
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 2
ACD/LogP: 1.87
ACD/LogD (pH 5.5): 0.51
ACD/BCF (pH 5.5): 1.34
ACD/KOC (pH 5.5): 39.37
ACD/LogD (pH 7.4): -1.04
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.11
Polar Surface Area: 207 Å2
Polarizability: 40.2±0.5 10-24cm3
Surface Tension: 148.2±5.0 dyne/cm
Molar Volume: 230.0±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) =  -0.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  734.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  322.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.46E-023  (Modified Grain method)
    Subcooled liquid VP: 1.91E-019 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):  1.572e+004
       log Kow used: -0.52 (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:
       Phenols
       Vinyl/Allyl Ketones
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.36E-034  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.189E-027 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.52  (KowWin est)
  Log Kaw used:  -32.255  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  31.735
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0324
   Biowin2 (Non-Linear Model)     :   0.3651
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8678  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8202  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6248
   Biowin6 (MITI Non-Linear Model):   0.0637
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7117
 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):  2.55E-017 Pa (1.91E-019 mm Hg)
  Log Koa (Koawin est  ): 31.735
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.18E+011 
       Octanol/air (Koa) model:  1.33E+019 
   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 = 285.3876 E-12 cm3/molecule-sec
      Half-Life =     0.037 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.985 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    52.500000 E-17 cm3/molecule-sec
      Half-Life =     0.022 Days (at 7E11 mol/cm3)
      Half-Life =     31.433 Min
   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    :  15.96
      Log Koc:  1.203 

 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: -0.52 (estimated)

 Volatilization from Water:
    Henry LC:  1.36E-034 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.136E+030  hours   (3.807E+029 days)
    Half-Life from Model Lake : 9.967E+031  hours   (4.153E+030 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       3.91e-014       0.331        1000       
   Water     38.8            360          1000       
   Soil      61.1            720          1000       
   Sediment  0.0712          3.24e+003    0          
     Persistence Time: 580 hr

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