ChemSpider 2D Image | 7,8-DIHYDROXYFLAVONE | C15H10O4

7,8-DIHYDROXYFLAVONE

  • Molecular FormulaC15H10O4
  • Average mass254.238 Da
  • Monoisotopic mass254.057907 Da
  • ChemSpider ID1809

More details:






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

38183-03-8 [RN]
4H-1-Benzopyran-4-one, 7,8-dihydroxy-2-phenyl- [ACD/Index Name]
7,8-Dihydroxy-2-phenyl-4H-1-benzopyran-4-one
7,8-Dihydroxy-2-phenyl-4H-chromen-4-on [German] [ACD/IUPAC Name]
7,8-Dihydroxy-2-phenyl-4H-chromen-4-one [ACD/IUPAC Name]
7,8-Dihydroxy-2-phényl-4H-chromén-4-one [French] [ACD/IUPAC Name]
7,8-DIHYDROXYFLAVONE
?7,8-Dihydroxyflavone?
[38183-03-8]
253-812-4 [EINECS]
More...

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

AIDS001400 [DBID]
AIDS-001400 [DBID]
BRN 0234350 [DBID]
DivK1c_000371 [DBID]
KBio1_000371 [DBID]
KBio2_001567 [DBID]
KBio2_004135 [DBID]
KBio2_006703 [DBID]
KBio3_001325 [DBID]
KBioGR_002491 [DBID]
More...
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Yellow Powder Indofine [D-008]
    • Safety:

      5 Axon Medchem 2089
      CAUTION: May irritate eyes, skin, and respiratory tract Alfa Aesar H27852
      H303;H313;H317;H333;H334;H335;H373 Axon Medchem 2089
      Harmful/Irritant/Store under Argon SynQuest 2H17-1-93
      no pictogram Axon Medchem 2089
      P101;P102;P103;P260;P262;P263;P264;P270;P280;P304;P312;P340 Axon Medchem 2089
      Warning Axon Medchem 2089
    • Target Organs:

      Trk receptor inhibitor TargetMol T2816
    • Chemical Class:

      flavone Microsource [00201315]
    • Drug Status:

      experimental Microsource [00201315]
    • Compound Source:

      Godmania aesculifolia Microsource [00201315]
    • Bio Activity:

      Enzyme-Linked Receptors Tocris Bioscience 3826
      Receptor Tyrosine Kinases (RTKs) Tocris Bioscience 3826
      Trk Receptors Tocris Bioscience 3826
      TrkB TargetMol T2816
      TrkB agonist Tocris Bioscience 3826
      Tyrosine kinase receptor B (TrkB) agonist that binds to the extracellular domain of the receptor (Kd = 320 nM). Inhibits glutamate-triggered apoptosis in hippocampal neurons in vitro and in vivo. Exhi bits neuroprotective effects in an HD mouse model. Tocris Bioscience 3826
      Tyrosine kinase receptor B (TrkB) agonist that binds to the extracellular domain of the receptor (Kd = 320 nM). Inhibits glutamate-triggered apoptosis in hippocampal neurons in vitro and in vivo. Exhibits neuroprotective effects in an HD mouse model. Tocris Bioscience 3826
      Tyrosine Kinase/Adaptors TargetMol T2816

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

Density: 1.4±0.1 g/cm3
Boiling Point: 494.4±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 79.1±3.0 kJ/mol
Flash Point: 193.5±22.2 °C
Index of Refraction: 1.699
Molar Refractivity: 68.0±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.51
ACD/LogD (pH 5.5): 2.58
ACD/BCF (pH 5.5): 53.55
ACD/KOC (pH 5.5): 593.25
ACD/LogD (pH 7.4): 1.92
ACD/BCF (pH 7.4): 11.65
ACD/KOC (pH 7.4): 129.03
Polar Surface Area: 67 Å2
Polarizability: 26.9±0.5 10-24cm3
Surface Tension: 68.2±3.0 dyne/cm
Molar Volume: 176.1±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) =  2.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  429.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  179.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.57E-009  (Modified Grain method)
    Subcooled liquid VP: 6.38E-008 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):  149.5
       log Kow used: 2.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  620.15 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 :   3.91E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.513E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.55  (KowWin est)
  Log Kaw used:  -13.796  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.346
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1250
   Biowin2 (Non-Linear Model)     :   0.9919
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6915  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6201  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4609
   Biowin6 (MITI Non-Linear Model):   0.3076
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2603
 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):  8.51E-006 Pa (6.38E-008 mm Hg)
  Log Koa (Koawin est  ): 16.346
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.353 
       Octanol/air (Koa) model:  5.45E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.927 
       Mackay model           :  0.966 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 230.6950 E-12 cm3/molecule-sec
      Half-Life =     0.046 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.556 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): 0.946 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4033
      Log Koc:  3.606 

 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 = 0.422 (BCF = 2.641)
       log Kow used: 2.55 (estimated)

 Volatilization from Water:
    Henry LC:  3.91E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.388E+012  hours   (9.948E+010 days)
    Half-Life from Model Lake : 2.605E+013  hours   (1.085E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               3.25  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.14  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       5.74e-008       0.781        1000       
   Water     15.6            900          1000       
   Soil      84.3            1.8e+003     1000       
   Sediment  0.14            8.1e+003     0          
     Persistence Time: 1.67e+003 hr




                    

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