ChemSpider 2D Image | Isovitexin | C21H20O10

Isovitexin

  • Molecular FormulaC21H20O10
  • Average mass432.378 Da
  • Monoisotopic mass432.105652 Da
  • ChemSpider ID142556
  • 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-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-6-yl]-D-glucitol [ACD/IUPAC Name]
(1S)-1,5-Anhydro-1-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-6-yl]-D-glucitol [German] [ACD/IUPAC Name]
(1S)-1,5-Anhydro-1-[5,7-dihydroxy-2-(4-hydroxyphényl)-4-oxo-4H-chromén-6-yl]-D-glucitol [French] [ACD/IUPAC Name]
38953-85-4 [RN]
4H-1-Benzopyran-4-one, 6-β-D-glucopyranosyl-5,7- dihydroxy-2-(4-hydroxyphenyl)-
5,7-Dihydroxy-2-(4-hydroxyphenyl)-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]-4H-chromen-4-on
5,7-Dihydroxy-2-(4-hydroxyphenyl)-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]-4H-chromen-4-one
5,7-Dihydroxy-2-(4-hydroxyphényl)-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxyméthyl)tétrahydro-2H-pyran-2-yl]-4H-chromén-4-one
6-b-D-Glucopyranosyl-5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-1-benzopyran-4-one
D-Glucitol, 1,5-anhydro-1-C-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-1-benzopyran-6-yl]-, (1S)- [ACD/Index Name]
More...

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

AIDS339232 [DBID]
AIDS-339232 [DBID]
C01714 [DBID]
CHEBI:18330 [DBID]

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

Density: 1.7±0.1 g/cm3
Boiling Point: 807.0±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.0 mmHg at 25°C
Enthalpy of Vaporization: 123.0±3.0 kJ/mol
Flash Point: 287.1±27.8 °C
Index of Refraction: 1.743
Molar Refractivity: 103.7±0.3 cm3
#H bond acceptors: 10
#H bond donors: 7
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 2
ACD/LogP: 1.28
ACD/LogD (pH 5.5): 0.79
ACD/BCF (pH 5.5): 2.12
ACD/KOC (pH 5.5): 52.78
ACD/LogD (pH 7.4): -0.95
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 177 Å2
Polarizability: 41.1±0.5 10-24cm3
Surface Tension: 99.1±3.0 dyne/cm
Molar Volume: 256.3±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) =  0.32

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  702.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  307.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.69E-021  (Modified Grain method)
    Subcooled liquid VP: 2.46E-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):  3919
       log Kow used: 0.32 (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 :   2.04E-028  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.453E-025 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.32  (KowWin est)
  Log Kaw used:  -26.079  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  26.399
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3154
   Biowin2 (Non-Linear Model)     :   0.9192
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9634  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9059  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7142
   Biowin6 (MITI Non-Linear Model):   0.1648
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8044
 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):  3.28E-016 Pa (2.46E-018 mm Hg)
  Log Koa (Koawin est  ): 26.399
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.15E+009 
       Octanol/air (Koa) model:  6.15E+013 
   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 = 298.6931 E-12 cm3/molecule-sec
      Half-Life =     0.036 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.783 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    10.500000 E-17 cm3/molecule-sec
      Half-Life =     0.109 Days (at 7E11 mol/cm3)
      Half-Life =      2.619 Hrs
   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    :  181.1
      Log Koc:  2.258 

 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: 0.32 (estimated)

 Volatilization from Water:
    Henry LC:  2.04E-028 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.968E+024  hours   (2.487E+023 days)
    Half-Life from Model Lake :  6.51E+025  hours   (2.713E+024 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       4.07e-009       0.647        1000       
   Water     37.9            360          1000       
   Soil      62              720          1000       
   Sediment  0.0707          3.24e+003    0          
     Persistence Time: 586 hr




                    

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