Found 17 results

Search term: DATA_SOURCE in ('SGCStoCompounds')
ChemSpider 2D Image | Taxifolin | C15H12O7

Taxifolin

  • Molecular FormulaC15H12O7
  • Average mass304.252 Da
  • Monoisotopic mass304.058289 Da
  • ChemSpider ID458

More details:

Featured data source
Natural Product Updates

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

2-(3,4-Dihydroxyphenyl)-3,5,7-trihydroxy-2,3-dihydro-4H-chromen-4-on [German] [ACD/IUPAC Name]
2-(3,4-Dihydroxyphenyl)-3,5,7-trihydroxy-2,3-dihydro-4H-chromen-4-one [ACD/IUPAC Name]
2-(3,4-Dihydroxyphényl)-3,5,7-trihydroxy-2,3-dihydro-4H-chromén-4-one [French] [ACD/IUPAC Name]
215257-15-1 [RN]
3,3',4',5,7-Pentahydroxyflavanone
4H-1-Benzopyran-4-one, 2-(3,4-dihydroxyphenyl)-2,3-dihydro-3,5,7-trihydroxy- [ACD/Index Name]
98006-93-0 [RN]
Flavone, 2,3-dihydro-3,3',4',5,7-pentahydroxy-
Taxifolin [Wiki]
Taxifolin, (-)-
More...

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

7IV7P3JAR3 [DBID]
9812168 [DBID]
9SOB9E3987 [DBID]
AIDS009880 [DBID]
AIDS-009880 [DBID]
C01617 [DBID]
C12316 [DBID]
CPD-474 [DBID]
EAS93SC1VS [DBID]
EU-0101197 [DBID]
More...

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

Density: 1.7±0.1 g/cm3
Boiling Point: 687.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 105.9±3.0 kJ/mol
Flash Point: 264.2±25.0 °C
Index of Refraction: 1.763
Molar Refractivity: 73.7±0.3 cm3
#H bond acceptors: 7
#H bond donors: 5
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 1
ACD/LogP: 1.82
ACD/LogD (pH 5.5): 1.64
ACD/BCF (pH 5.5): 10.31
ACD/KOC (pH 5.5): 183.56
ACD/LogD (pH 7.4): 1.15
ACD/BCF (pH 7.4): 3.31
ACD/KOC (pH 7.4): 58.88
Polar Surface Area: 127 Å2
Polarizability: 29.2±0.5 10-24cm3
Surface Tension: 100.4±3.0 dyne/cm
Molar Volume: 178.7±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) =  0.59
    Log Kow (Exper. database match) =  0.95
       Exper. Ref:  Perrissoud,D & Testa,B (1986)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  531.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  227.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.34E-013  (Modified Grain method)
    Subcooled liquid VP: 1.99E-011 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):  2.203e+004
       log Kow used: 0.95 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.0497e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.76E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.435E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.95  (exp database)
  Log Kaw used:  -19.711  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.661
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3634
   Biowin2 (Non-Linear Model)     :   0.9947
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8317  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7519  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5818
   Biowin6 (MITI Non-Linear Model):   0.3988
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6732
 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):  2.65E-009 Pa (1.99E-011 mm Hg)
  Log Koa (Koawin est  ): 20.661
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.13E+003 
       Octanol/air (Koa) model:  1.12E+008 
   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 = 253.1164 E-12 cm3/molecule-sec
      Half-Life =     0.042 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.507 Hrs
   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    :  540.1
      Log Koc:  2.733 

 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: 0.95 (expkow database)

 Volatilization from Water:
    Henry LC:  4.76E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.146E+018  hours   (8.94E+016 days)
    Half-Life from Model Lake : 2.341E+019  hours   (9.752E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  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       7.16e-010       1.01         1000       
   Water     35              360          1000       
   Soil      65              720          1000       
   Sediment  0.0694          3.24e+003    0          
     Persistence Time: 607 hr

Click to predict properties on the Chemicalize site


Advertisement