ChemSpider 2D Image | Flavone | C15H10O2

Flavone

  • Molecular FormulaC15H10O2
  • Average mass222.239 Da
  • Monoisotopic mass222.068085 Da
  • ChemSpider ID10230

More details:



Featured data source



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

2-Phenyl-1,4-benzopyrone
2-Phenyl-4H-chromen-4-on [German] [ACD/IUPAC Name]
2-Phenyl-4H-chromen-4-one [ACD/IUPAC Name]
2-Phényl-4H-chromén-4-one [French] [ACD/IUPAC Name]
2-Phenylbenzopyran-4-one
2-Phenyl-chromen-4-one
2-Phenyl-g-benzopyrone
2-Phenyl-γ-benzopyrone
4H-1-Benzopyran-4-one, 2-phenyl- [ACD/Index Name]
Flavone [Wiki]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

46370_FLUKA [DBID]
46380_FLUKA [DBID]
AIDS051918 [DBID]
AIDS-051918 [DBID]
BRN 0157598 [DBID]
C10043 [DBID]
C15608 [DBID]
CBiol_000263 [DBID]
CCRIS 4288 [DBID]
CHEBI:5076 [DBID]
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  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
  • Gas Chromatography
    • Retention Index (Kovats):

      1972 (estimated with error: 89) NIST Spectra mainlib_229178, replib_10468, replib_364861, replib_246267, replib_379658
    • Retention Index (Normal Alkane):

      2148 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 50 C; End T: 250 C; End time: 5 min; Start time: 0.1 min; CAS no: 525826; Active phase: DB-1; Data type: Normal alkane RI; Authors: Binder, R.G.; Flath, R.A., Volatile components of pineapple guava, J. Agric. Food Chem., 37(3), 1989, 734-736.) NIST Spectra nist ri
      2150 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; CAS no: 525826; Active phase: DB-1; Data type: Normal alkane RI; Authors: Binder, R.G.; Flath, R.A., Volatile components of pineapple guava, J. Agric. Food Chem., 37(3), 1989, 734-736.) NIST Spectra nist ri
      2160 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column length: 2 m; Column type: Packed; Heat rate: 8 K/min; Start T: 100 C; End T: 300 C; CAS no: 525826; Active phase: SE-30; Carrier gas: He; Substrate: Chromosorb G; Data type: Normal alkane RI; Authors: Das, N.P.; Scott, K.N.; Duncan, J.H., Identification of Flavanone Metabolites in Rat Urine by Combined Gas-Liquid Chromatography and Mass Spectrometry, Biochem. J., 136, 1973, 903-909.) NIST Spectra nist ri

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

Density: 1.2±0.1 g/cm3
Boiling Point: 367.0±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 61.3±3.0 kJ/mol
Flash Point: 171.1±21.4 °C
Index of Refraction: 1.635
Molar Refractivity: 64.2±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.56
ACD/LogD (pH 5.5): 3.42
ACD/BCF (pH 5.5): 232.23
ACD/KOC (pH 5.5): 1718.44
ACD/LogD (pH 7.4): 3.42
ACD/BCF (pH 7.4): 232.23
ACD/KOC (pH 7.4): 1718.44
Polar Surface Area: 26 Å2
Polarizability: 25.5±0.5 10-24cm3
Surface Tension: 49.6±3.0 dyne/cm
Molar Volume: 179.3±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) =  3.51
    Log Kow (Exper. database match) =  3.56
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  359.85  (Adapted Stein & Brown method)
    Melting Pt (deg C):  116.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.43E-005  (Modified Grain method)
    MP  (exp database):  100 deg C
    Subcooled liquid VP: 7.7E-005 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):  30.52
       log Kow used: 3.56 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.3003 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.61E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.370E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.56  (exp database)
  Log Kaw used:  -5.831  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.391
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9086
   Biowin2 (Non-Linear Model)     :   0.9691
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6494  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5869  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4441
   Biowin6 (MITI Non-Linear Model):   0.3488
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0920
 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):  0.0103 Pa (7.7E-005 mm Hg)
  Log Koa (Koawin est  ): 9.391
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000292 
       Octanol/air (Koa) model:  0.000604 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0104 
       Mackay model           :  0.0228 
       Octanol/air (Koa) model:  0.0461 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  51.8510 E-12 cm3/molecule-sec
      Half-Life =     0.206 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.475 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): 0.0166 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1476
      Log Koc:  3.169 

 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 = 1.201 (BCF = 15.89)
       log Kow used: 3.56 (expkow database)

 Volatilization from Water:
    Henry LC:  3.61E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.418E+004  hours   (1007 days)
    Half-Life from Model Lake : 2.639E+005  hours   (1.1E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              14.47  percent
    Total biodegradation:        0.20  percent
    Total sludge adsorption:    14.27  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       0.0588          1.71         1000       
   Water     16.6            900          1000       
   Soil      82              1.8e+003     1000       
   Sediment  1.38            8.1e+003     0          
     Persistence Time: 1.17e+003 hr




                    

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