ChemSpider 2D Image | 5-Hydroxyfisetin | C15H10O7

5-Hydroxyfisetin

  • Molecular FormulaC15H10O7
  • Average mass302.236 Da
  • Monoisotopic mass302.042664 Da
  • ChemSpider ID4445009

More details:






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

3,7-Dihydroxy-2-(3,4,5-trihydroxyphenyl)-4H-chromen-4-on [German] [ACD/IUPAC Name]
3,7-Dihydroxy-2-(3,4,5-trihydroxyphenyl)-4H-chromen-4-one [ACD/IUPAC Name]
3,7-Dihydroxy-2-(3,4,5-trihydroxyphényl)-4H-chromén-4-one [French] [ACD/IUPAC Name]
490-31-3 [RN]
4H-1-Benzopyran-4-one, 3,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)- [ACD/Index Name]
5-Hydroxyfisetin
207-709-6 [EINECS]
3,3',4',5',7-pentahydroxy flavone
3,3',4',5',7-Pentahydroxyflavone
3,7,3',4',5'-PENTAHYDROXYFLAVONE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AIDS071290 [DBID]
AIDS-071290 [DBID]
BRN 0308905 [DBID]
C10177 [DBID]
CCRIS 7520 [DBID]
NSC 407331 [DBID]
NSC 656274 [DBID]
NSC407331 [DBID]
NSC656274 [DBID]

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

Density: 1.8±0.1 g/cm3
Boiling Point: 669.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 103.4±3.0 kJ/mol
Flash Point: 258.6±25.0 °C
Index of Refraction: 1.823
Molar Refractivity: 73.3±0.3 cm3
#H bond acceptors: 7
#H bond donors: 5
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 1
ACD/LogP: 2.55
ACD/LogD (pH 5.5): 1.77
ACD/BCF (pH 5.5): 12.93
ACD/KOC (pH 5.5): 214.82
ACD/LogD (pH 7.4): 1.13
ACD/BCF (pH 7.4): 2.95
ACD/KOC (pH 7.4): 49.04
Polar Surface Area: 127 Å2
Polarizability: 29.1±0.5 10-24cm3
Surface Tension: 114.9±3.0 dyne/cm
Molar Volume: 168.0±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) =  1.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  550.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  236.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.81E-014  (Modified Grain method)
    Subcooled liquid VP: 5.32E-012 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):  4972
       log Kow used: 1.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  288.02 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 :   5.24E-024  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.248E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.12  (KowWin est)
  Log Kaw used:  -21.669  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.789
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3644
   Biowin2 (Non-Linear Model)     :   0.9949
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8361  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7548  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5851
   Biowin6 (MITI Non-Linear Model):   0.3811
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6007
 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):  7.09E-010 Pa (5.32E-012 mm Hg)
  Log Koa (Koawin est  ): 22.789
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.23E+003 
       Octanol/air (Koa) model:  1.51E+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 = 239.2000 E-12 cm3/molecule-sec
      Half-Life =     0.045 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.537 Hrs
   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    :  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 = -0.675 (BCF = 0.2114)
       log Kow used: 1.12 (estimated)

 Volatilization from Water:
    Henry LC:  5.24E-024 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.942E+020  hours   (8.094E+018 days)
    Half-Life from Model Lake : 2.119E+021  hours   (8.829E+019 days)

 Removal In Wastewater Treatment:
    Total removal:               1.90  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.81  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       3.03e-011       0.761        1000       
   Water     33.5            360          1000       
   Soil      66.4            720          1000       
   Sediment  0.069           3.24e+003    0          
     Persistence Time: 617 hr




                    

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