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ChemSpider 2D Image | 5,7-Dihydroxy-4-oxo-2-(3,4,5-trihydroxyphenyl)-4H-chromen-3-yl 6-deoxyhexopyranoside | C21H20O12

5,7-Dihydroxy-4-oxo-2-(3,4,5-trihydroxyphenyl)-4H-chromen-3-yl 6-deoxyhexopyranoside

  • Molecular FormulaC21H20O12
  • Average mass464.376 Da
  • Monoisotopic mass464.095490 Da
  • ChemSpider ID4508981

More details:

Date of deprecation: 16:20, Oct 1, 2015
Reason for deprecation: Deprecate record: 5 undefined stereocentres

If you believe this record was deprecated in error, please use the Comment on this record button to contact the ChemSpider team.

Common reasons for deprecation are:
  • Chemically impossible structures (eg. incorrect valence atoms)
  • Lack of any linking data sources
  • Poor depiction of a structure that is already in ChemSpider

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

17912-87-7 [RN]
241-856-7 [EINECS]
4H-1-Benzopyran-4-one, 3-[(6-deoxyhexopyranosyl)oxy]-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)- [ACD/Index Name]
5,7-Dihydroxy-3-((2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-tetrahydro-pyran-2-yloxy)-2-(3,4,5-trihydroxy-phenyl)-1-benzopyran-4-one
5,7-Dihydroxy-4-oxo-2-(3,4,5-trihydroxyphenyl)-4H-chromen-3-yl 6-deoxyhexopyranoside [ACD/IUPAC Name]
5,7-Dihydroxy-4-oxo-2-(3,4,5-trihydroxyphenyl)-4H-chromen-3-yl-6-desoxyhexopyranosid [German] [ACD/IUPAC Name]
6-Désoxyhexopyranoside de 5,7-dihydroxy-4-oxo-2-(3,4,5-trihydroxyphényl)-4H-chromén-3-yle [French] [ACD/IUPAC Name]
Flavone,3,3',4',5,5',7-hexahydroxy-,3-rhamnoside
Myricetin 3-O-rhamnoside
Myricetin 3-Rhamnoside
More...

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

NCI60_001649 [DBID]
NSC19803 [DBID]

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

Density: 1.9±0.1 g/cm3
Boiling Point: 896.6±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 136.5±3.0 kJ/mol
Flash Point: 315.7±27.8 °C
Index of Refraction: 1.805
Molar Refractivity: 106.0±0.4 cm3
#H bond acceptors: 12
#H bond donors: 8
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 2
ACD/LogP: 1.98
ACD/LogD (pH 5.5): 0.68
ACD/BCF (pH 5.5): 1.79
ACD/KOC (pH 5.5): 48.66
ACD/LogD (pH 7.4): -0.87
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.39
Polar Surface Area: 207 Å2
Polarizability: 42.0±0.5 10-24cm3
Surface Tension: 134.7±5.0 dyne/cm
Molar Volume: 246.7±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) =  0.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  740.27  (Adapted Stein & Brown method)
    Melting Pt (deg C):  324.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5E-023  (Modified Grain method)
    Subcooled liquid VP: 1.22E-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):  2195
       log Kow used: 0.38 (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 :   1.80E-034  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.392E-026 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.38  (KowWin est)
  Log Kaw used:  -32.133  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  32.513
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0257
   Biowin2 (Non-Linear Model)     :   0.3202
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8368  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8000  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5466
   Biowin6 (MITI Non-Linear Model):   0.0258
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6456
 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):  1.63E-017 Pa (1.22E-019 mm Hg)
  Log Koa (Koawin est  ): 32.513
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.84E+011 
       Octanol/air (Koa) model:  8E+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 = 305.4444 E-12 cm3/molecule-sec
      Half-Life =     0.035 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.213 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    :  25.18
      Log Koc:  1.401 

 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: 0.38 (estimated)

 Volatilization from Water:
    Henry LC:  1.8E-034 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.009E+030  hours   (2.921E+029 days)
    Half-Life from Model Lake : 7.647E+031  hours   (3.186E+030 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  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       8.15e-014       0.323        1000       
   Water     37.8            360          1000       
   Soil      62.2            720          1000       
   Sediment  0.0706          3.24e+003    0          
     Persistence Time: 587 hr

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