Flavone C15H10O2 structure

C15H10O2 structure
Molecular Formula C15H10O2
Average mass 222.239 Da
Density 1.2±0.1 g/cm3
Boiling Point 367.0±42.0 °C at 760 mmHg
Flash Point 171.1±21.4 °C
Molar Refractivity 64.2±0.3 cm3
Polarizability 25.5±0.5 10-24cm3
Surface Tension 49.6±3.0 dyne/cm
Molar Volume 179.3±3.0 cm3
  • 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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