ChemSpider 2D Image | 3-Hydroxyflavone | C15H10O3

3-Hydroxyflavone

  • Molecular FormulaC15H10O3
  • Average mass238.238 Da
  • Monoisotopic mass238.062988 Da
  • ChemSpider ID10871

More details:






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

3-Hydroxy-2-phenyl-4H-1-benzopyran-4-one
3-Hydroxy-2-phenyl-4H-chromen-4-on [German] [ACD/IUPAC Name]
3-Hydroxy-2-phenyl-4H-chromen-4-one [ACD/IUPAC Name]
3-Hydroxy-2-phényl-4H-chromén-4-one [French] [ACD/IUPAC Name]
3-hydroxy-2-phenylchromen-4-one
3-hydroxy-2-phenylchromone
3-hydroxyflavanol
3-Hydroxyflavone [Wiki]
4H-1-Benzopyran-4-one, 3-hydroxy-2-phenyl- [ACD/Index Name]
577-85-5 [RN]
More...

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

AIDS001394 [DBID]
AIDS-001394 [DBID]
C01495 [DBID]
CHEBI:5078 [DBID]
DivK1c_006927 [DBID]
EU-0001678 [DBID]
H4280_SIGMA [DBID]
KBio1_001871 [DBID]
KBio2_000808 [DBID]
KBio2_003376 [DBID]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point: 393.7±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 67.9±3.0 kJ/mol
Flash Point: 151.5±21.4 °C
Index of Refraction: 1.679
Molar Refractivity: 65.8±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.76
ACD/LogD (pH 5.5): 2.72
ACD/BCF (pH 5.5): 68.43
ACD/KOC (pH 5.5): 716.49
ACD/LogD (pH 7.4): 2.70
ACD/BCF (pH 7.4): 65.84
ACD/KOC (pH 7.4): 689.37
Polar Surface Area: 47 Å2
Polarizability: 26.1±0.5 10-24cm3
Surface Tension: 62.0±3.0 dyne/cm
Molar Volume: 174.3±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) =  2.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  410.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  151.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.71E-009  (Modified Grain method)
    MP  (exp database):  171.5 deg C
    Subcooled liquid VP: 8.88E-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):  158.1
       log Kow used: 2.62 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.5378 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ketones
       Vinyl/Allyl Ethers
       Vinyl/Allyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.47E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.373E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.62  (KowWin est)
  Log Kaw used:  -5.738  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.358
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0597
   Biowin2 (Non-Linear Model)     :   0.9871
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7741  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6932  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5514
   Biowin6 (MITI Non-Linear Model):   0.4724
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1143
 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):  1.18E-005 Pa (8.88E-008 mm Hg)
  Log Koa (Koawin est  ): 8.358
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.253 
       Octanol/air (Koa) model:  5.6E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.901 
       Mackay model           :  0.953 
       Octanol/air (Koa) model:  0.00446 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  60.0760 E-12 cm3/molecule-sec
      Half-Life =     0.178 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.136 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
   Fraction sorbed to airborne particulates (phi): 0.927 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  75.33
      Log Koc:  1.877 

 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 = 0.479 (BCF = 3.016)
       log Kow used: 2.62 (estimated)

 Volatilization from Water:
    Henry LC:  4.47E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.022E+004  hours   (842.4 days)
    Half-Life from Model Lake : 2.207E+005  hours   (9196 days)

 Removal In Wastewater Treatment:
    Total removal:               3.49  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.38  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       0.153           1.62         1000       
   Water     25.9            360          1000       
   Soil      73.7            720          1000       
   Sediment  0.22            3.24e+003    0          
     Persistence Time: 468 hr




                    

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