ChemSpider 2D Image | 2-(3,4-Dihydroxyphenyl)-5,7-dihydroxy-4-oxo-3,4-dihydro-2H-chromen-3-yl 6-deoxyhexopyranoside | C21H22O11

2-(3,4-Dihydroxyphenyl)-5,7-dihydroxy-4-oxo-3,4-dihydro-2H-chromen-3-yl 6-deoxyhexopyranoside

  • Molecular FormulaC21H22O11
  • Average mass450.393 Da
  • Monoisotopic mass450.116211 Da
  • ChemSpider ID280422

More details:

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

2-(3,4-Dihydroxyphenyl)-5,7-dihydroxy-4-oxo-3,4-dihydro-2H-chromen-3-yl 6-deoxyhexopyranoside [ACD/IUPAC Name]
2-(3,4-Dihydroxyphenyl)-5,7-dihydroxy-4-oxo-3,4-dihydro-2H-chromen-3-yl-6-desoxyhexopyranosid [German] [ACD/IUPAC Name]
4H-1-Benzopyran-4-one, 3-[(6-deoxyhexopyranosyl)oxy]-2-(3,4-dihydroxyphenyl)-2,3-dihydro-5,7-dihydroxy- [ACD/Index Name]
6-Désoxyhexopyranoside de 2-(3,4-dihydroxyphényl)-5,7-dihydroxy-4-oxo-3,4-dihydro-2H-chromén-3-yle [French] [ACD/IUPAC Name]
2-(3,4-DIHYDROXYPHENYL)-5,7-DIHYDROXY-3-(3,4,5-TRIHYDROXY-6-METHYL-OXA N-2-YL)OXY-CHROMAN-4-ONE
Neoastilbin

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

NSC245342 [DBID]

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

Density: 1.7±0.1 g/cm3
Boiling Point: 801.1±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.0 mmHg at 25°C
Enthalpy of Vaporization: 122.1±3.0 kJ/mol
Flash Point: 282.9±27.8 °C
Index of Refraction: 1.748
Molar Refractivity: 105.0±0.4 cm3
#H bond acceptors: 11
#H bond donors: 7
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 2
ACD/LogP: 2.97
ACD/LogD (pH 5.5): 1.55
ACD/BCF (pH 5.5): 8.86
ACD/KOC (pH 5.5): 164.49
ACD/LogD (pH 7.4): 1.02
ACD/BCF (pH 7.4): 2.60
ACD/KOC (pH 7.4): 48.28
Polar Surface Area: 186 Å2
Polarizability: 41.6±0.5 10-24cm3
Surface Tension: 112.8±5.0 dyne/cm
Molar Volume: 258.1±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) =  1.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  699.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  305.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.42E-021  (Modified Grain method)
    Subcooled liquid VP: 3.34E-018 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):  683.4
       log Kow used: 1.07 (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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.25E-031  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.099E-024 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.07  (KowWin est)
  Log Kaw used:  -29.292  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  30.362
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9166
   Biowin2 (Non-Linear Model)     :   0.1881
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8113  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7804  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5348
   Biowin6 (MITI Non-Linear Model):   0.0304
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5420
 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):  4.45E-016 Pa (3.34E-018 mm Hg)
  Log Koa (Koawin est  ): 30.362
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.74E+009 
       Octanol/air (Koa) model:  5.65E+017 
   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 = 312.3239 E-12 cm3/molecule-sec
      Half-Life =     0.034 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.657 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  15.23
      Log Koc:  1.183 

 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 = -0.714 (BCF = 0.1932)
       log Kow used: 1.07 (estimated)

 Volatilization from Water:
    Henry LC:  1.25E-031 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  9.94E+027  hours   (4.142E+026 days)
    Half-Life from Model Lake : 1.084E+029  hours   (4.518E+027 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  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       1.73e-012       0.822        1000       
   Water     34              360          1000       
   Soil      66              720          1000       
   Sediment  0.0691          3.24e+003    0          
     Persistence Time: 614 hr

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