ChemSpider 2D Image | 7-HYDROXY-5-METHYLFLAVONE | C16H12O3

7-HYDROXY-5-METHYLFLAVONE

  • Molecular FormulaC16H12O3
  • Average mass252.265 Da
  • Monoisotopic mass252.078644 Da
  • ChemSpider ID4537960

More details:

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

15235-99-1 [RN]
4H-1-Benzopyran-4-one, 7-hydroxy-5-methyl-2-phenyl- [ACD/Index Name]
7-Hydroxy-5-methyl-2-phenyl-4H-chromen-4-on
7-Hydroxy-5-methyl-2-phenyl-4H-chromen-4-on [German] [ACD/IUPAC Name]
7-Hydroxy-5-methyl-2-phenyl-4H-chromen-4-one [ACD/IUPAC Name]
7-Hydroxy-5-méthyl-2-phényl-4H-chromén-4-one
7-Hydroxy-5-méthyl-2-phényl-4H-chromén-4-one [French] [ACD/IUPAC Name]
7-HYDROXY-5-METHYLFLAVONE
4H-1-Benzopyran-4-one,7-hydroxy-5-methyl-2-phenyl-
7-hydroxy-5-methyl-2-phenylchromen-4-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC00057768 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 474.6±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 76.6±3.0 kJ/mol
Flash Point: 182.9±22.2 °C
Index of Refraction: 1.652
Molar Refractivity: 70.9±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.78
ACD/LogD (pH 5.5): 3.48
ACD/BCF (pH 5.5): 257.27
ACD/KOC (pH 5.5): 1837.29
ACD/LogD (pH 7.4): 3.04
ACD/BCF (pH 7.4): 93.65
ACD/KOC (pH 7.4): 668.84
Polar Surface Area: 47 Å2
Polarizability: 28.1±0.5 10-24cm3
Surface Tension: 55.4±3.0 dyne/cm
Molar Volume: 194.0±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) =  3.58

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  406.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  161.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.75E-008  (Modified Grain method)
    Subcooled liquid VP: 1.2E-006 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):  77.29
       log Kow used: 3.58 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  31.764 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 :   4.15E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.040E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.58  (KowWin est)
  Log Kaw used:  -9.770  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.350
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0648
   Biowin2 (Non-Linear Model)     :   0.9891
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5646  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5147  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4440
   Biowin6 (MITI Non-Linear Model):   0.2817
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1922
 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):  0.00016 Pa (1.2E-006 mm Hg)
  Log Koa (Koawin est  ): 13.350
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0187 
       Octanol/air (Koa) model:  5.5 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.404 
       Mackay model           :  0.6 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 230.6910 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): 0.502 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3951
      Log Koc:  3.597 

 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 = 1.213 (BCF = 16.33)
       log Kow used: 3.58 (estimated)

 Volatilization from Water:
    Henry LC:  4.15E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.241E+008  hours   (9.337E+006 days)
    Half-Life from Model Lake : 2.444E+009  hours   (1.019E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              14.98  percent
    Total biodegradation:        0.20  percent
    Total sludge adsorption:    14.78  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       5.65e-005       0.781        1000       
   Water     11.5            900          1000       
   Soil      87.5            1.8e+003     1000       
   Sediment  1.01            8.1e+003     0          
     Persistence Time: 1.85e+003 hr

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