ChemSpider 2D Image | Afzelechin | C15H14O5


  • Molecular FormulaC15H14O5
  • Average mass274.269 Da
  • Monoisotopic mass274.084137 Da
  • ChemSpider ID391781
  • defined stereocentres - 2 of 2 defined stereocentres

More details:

Featured data source

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

(2R,3R)-2-(4-Hydroxyphenyl)-3,5,7-chromanetriol [ACD/IUPAC Name]
(2R,3R)-2-(4-Hydroxyphényl)-3,5,7-chromanetriol [French] [ACD/IUPAC Name]
(2R,3R)-2-(4-Hydroxyphenyl)-3,5,7-chromantriol [German] [ACD/IUPAC Name]
2H-1-Benzopyran-3,5,7-triol, 3,4-dihydro-2-(4-hydroxyphenyl)-, (2R,3R)- [ACD/Index Name]
Afzelechin [Wiki]

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

AIDS051672 [DBID]
AIDS-051672 [DBID]
C12128 [DBID]
KBio3_002430 [DBID]
SDCCGMLS-0066933.P001 [DBID]
SPBio_001890 [DBID]
Spectrum2_001755 [DBID]
Spectrum3_001685 [DBID]
  • Miscellaneous
    • Chemical Class:

      flavan Microsource [00202178]
    • Drug Status:

      undetermined activity Microsource [00202178]
    • Compound Source:

      Larix sibirica, Actinidia chinensis, Juniperus communis, Cassia javanica Microsource [00202178]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 583.4±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 91.7±3.0 kJ/mol
Flash Point: 306.6±30.1 °C
Index of Refraction: 1.709
Molar Refractivity: 71.7±0.3 cm3
#H bond acceptors: 5
#H bond donors: 4
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.09
ACD/LogD (pH 5.5): 1.24
ACD/BCF (pH 5.5): 5.12
ACD/KOC (pH 5.5): 112.00
ACD/LogD (pH 7.4): 1.23
ACD/BCF (pH 7.4): 5.04
ACD/KOC (pH 7.4): 110.33
Polar Surface Area: 90 Å2
Polarizability: 28.4±0.5 10-24cm3
Surface Tension: 76.4±3.0 dyne/cm
Molar Volume: 183.8±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) =  1.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  464.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  195.82  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.67E-011  (Modified Grain method)
    Subcooled liquid VP: 2.3E-009 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):  8200
       log Kow used: 1.66 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7061.4 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.85E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.615E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.66  (KowWin est)
  Log Kaw used:  -19.553  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.213
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3097
   Biowin2 (Non-Linear Model)     :   0.9969
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7892  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7091  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4415
   Biowin6 (MITI Non-Linear Model):   0.2950
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7672
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  3.07E-007 Pa (2.3E-009 mm Hg)
  Log Koa (Koawin est  ): 21.213
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.78 
       Octanol/air (Koa) model:  4.01E+008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 226.5372 E-12 cm3/molecule-sec
      Half-Life =     0.047 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.567 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3424
      Log Koc:  3.535 

 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 = 0.575 (BCF = 3.755)
       log Kow used: 1.66 (estimated)

 Volatilization from Water:
    Henry LC:  6.85E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.416E+018  hours   (5.898E+016 days)
    Half-Life from Model Lake : 1.544E+019  hours   (6.434E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               2.03  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.94  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       7.01e-012       1.13         1000       
   Water     27              360          1000       
   Soil      72.9            720          1000       
   Sediment  0.0707          3.24e+003    0          
     Persistence Time: 670 hr


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