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ChemSpider 2D Image | Orientin | C21H20O11

Orientin

  • Molecular FormulaC21H20O11
  • Average mass448.377 Da
  • Monoisotopic mass448.100555 Da
  • ChemSpider ID4444994
  • defined stereocentres - 5 of 5 defined stereocentres


More details:






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

(1S)-1,5-Anhydro-1-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-8-yl]-D-glucitol [ACD/IUPAC Name]
(1S)-1,5-Anhydro-1-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-8-yl]-D-glucitol [German] [ACD/IUPAC Name]
(1S)-1,5-Anhydro-1-[2-(3,4-dihydroxyphényl)-5,7-dihydroxy-4-oxo-4H-chromén-8-yl]-D-glucitol [French] [ACD/IUPAC Name]
2-(3,4-Dihydroxyphenyl)-5,7-dihydroxy-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]-4H-chromen-4-on
2-(3,4-Dihydroxyphenyl)-5,7-dihydroxy-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]-4H-chromen-4-one
2-(3,4-Dihydroxyphényl)-5,7-dihydroxy-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxyméthyl)tétrahydro-2H-pyran-2-yl]-4H-chromén-4-one
2-(3,4-Dihydroxyphenyl)-8-b-D-glucopyranosyl-5,7-dihydroxy-4H-1-benzopyran-4-one
28608-75-5 [RN]
4H-1-Benzopyran-4-one, 2-(3,4-dihydroxyphenyl)-8-β-D-glucopyranosyl-5,7-dihydroxy-
8-β-D-Glucopyranosyl-3',4',5,7-tetrahydroxyflavone
More...

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

AIDS026706 [DBID]
AIDS-026706 [DBID]
C10114 [DBID]
CHEBI:7781 [DBID]

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

Density: 1.8±0.1 g/cm3
Boiling Point: 816.1±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.1 mmHg at 25°C
Enthalpy of Vaporization: 124.4±3.0 kJ/mol
Flash Point: 289.1±27.8 °C
Index of Refraction: 1.767
Molar Refractivity: 105.6±0.3 cm3
#H bond acceptors: 11
#H bond donors: 8
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 2
ACD/LogP: 1.58
ACD/LogD (pH 5.5): 0.67
ACD/BCF (pH 5.5): 1.77
ACD/KOC (pH 5.5): 48.36
ACD/LogD (pH 7.4): -0.87
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.41
Polar Surface Area: 197 Å2
Polarizability: 41.9±0.5 10-24cm3
Surface Tension: 109.4±3.0 dyne/cm
Molar Volume: 254.8±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) =  -2.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  765.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  336.72  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.44E-024  (Modified Grain method)
    Subcooled liquid VP: 1.54E-020 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):  4.047e+005
       log Kow used: -2.16 (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
       Vinyl/Allyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.21E-028  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.473E-030 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.16  (KowWin est)
  Log Kaw used:  -25.595  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.435
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0302
   Biowin2 (Non-Linear Model)     :   0.1047
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2411  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0152  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7428
   Biowin6 (MITI Non-Linear Model):   0.0693
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6776
 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):  2.05E-018 Pa (1.54E-020 mm Hg)
  Log Koa (Koawin est  ): 23.435
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.46E+012 
       Octanol/air (Koa) model:  6.68E+010 
   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 = 271.6951 E-12 cm3/molecule-sec
      Half-Life =     0.039 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    28.345 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    65.455002 E-17 cm3/molecule-sec
      Half-Life =     0.018 Days (at 7E11 mol/cm3)
      Half-Life =     25.212 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    :  23.48
      Log Koc:  1.371 

 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: -2.16 (estimated)

 Volatilization from Water:
    Henry LC:  6.21E-028 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.996E+024  hours   (8.318E+022 days)
    Half-Life from Model Lake : 2.178E+025  hours   (9.075E+023 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       2.45e-006       0.291        1000       
   Water     39              360          1000       
   Soil      60.9            720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr




                    

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