ChemSpider 2D Image | 3,4'-DIHYDROXYFLAVONE | C15H10O4

3,4'-DIHYDROXYFLAVONE

  • Molecular FormulaC15H10O4
  • Average mass254.238 Da
  • Monoisotopic mass254.057907 Da
  • ChemSpider ID600127

More details:

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

14919-49-4 [RN]
3,4'-DIHYDROXYFLAVONE
3-Hydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-on [German] [ACD/IUPAC Name]
3-Hydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one [ACD/IUPAC Name]
3-Hydroxy-2-(4-hydroxyphényl)-4H-chromén-4-one [French] [ACD/IUPAC Name]
3-Hydroxy-2-(4-hydroxy-phenyl)-chromen-4-one
4H-1-Benzopyran-4-one, 3-hydroxy-2-(4-hydroxyphenyl)- [ACD/Index Name]
[14919-49-4] [RN]
3,4/'-DIHYDROXYFLAVONE
3,4-DIHYDROXYFLAVONE
More...

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

BAS 01185275 [DBID]
ZINC00057750 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Appearance:

      Yellow crystalline material Indofine [22-206]

    • Safety:

      26-37 Alfa Aesar H27883
      36/37/38 Alfa Aesar H27883
      H315-H319-H335 Alfa Aesar H27883
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar H27883
      Warning Alfa Aesar H27883
      WARNING: Irritates lungs, eyes, skin Alfa Aesar H27883

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

Density: 1.5±0.1 g/cm3
Boiling Point: 452.5±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.0±3.0 kJ/mol
Flash Point: 175.7±22.2 °C
Index of Refraction: 1.713
Molar Refractivity: 67.7±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.98
ACD/LogD (pH 5.5): 2.53
ACD/BCF (pH 5.5): 48.95
ACD/KOC (pH 5.5): 563.77
ACD/LogD (pH 7.4): 2.52
ACD/BCF (pH 7.4): 47.85
ACD/KOC (pH 7.4): 551.10
Polar Surface Area: 67 Å2
Polarizability: 26.8±0.5 10-24cm3
Surface Tension: 72.7±3.0 dyne/cm
Molar Volume: 172.7±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) =  2.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  445.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  187.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.65E-010  (Modified Grain method)
    Subcooled liquid VP: 8.2E-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):  1261
       log Kow used: 2.14 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  107.32 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 :   4.65E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.377E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.14  (KowWin est)
  Log Kaw used:  -9.721  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.861
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0398
   Biowin2 (Non-Linear Model)     :   0.9616
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7731  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7050  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5598
   Biowin6 (MITI Non-Linear Model):   0.4491
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0723
 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):  1.09E-006 Pa (8.2E-009 mm Hg)
  Log Koa (Koawin est  ): 11.861
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.74 
       Octanol/air (Koa) model:  0.178 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.99 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  0.934 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  89.7157 E-12 cm3/molecule-sec
      Half-Life =     0.119 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.431 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): 0.993 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  122
      Log Koc:  2.086 

 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 = 0.110 (BCF = 1.287)
       log Kow used: 2.14 (estimated)

 Volatilization from Water:
    Henry LC:  4.65E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.008E+008  hours   (8.365E+006 days)
    Half-Life from Model Lake :  2.19E+009  hours   (9.126E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               2.40  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.30  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       0.011           1.37         1000       
   Water     22              360          1000       
   Soil      77.9            720          1000       
   Sediment  0.0914          3.24e+003    0          
     Persistence Time: 690 hr

Click to predict properties on the Chemicalize site


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