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Search term: MF = 'C_{19}H_{16}O_{4}'
ChemSpider 2D Image | ETHYL 3-METHYLFLAVONE-8-CARBOXYLATE | C19H16O4

ETHYL 3-METHYLFLAVONE-8-CARBOXYLATE

  • Molecular FormulaC19H16O4
  • Average mass308.328 Da
  • Monoisotopic mass308.104858 Da
  • ChemSpider ID14093808

More details:

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

35888-94-9 [RN]
3-Méthyl-4-oxo-2-phényl-4H-chromène-8-carboxylate d'éthyle [French] [ACD/IUPAC Name]
4H-1-Benzopyran-8-carboxylic acid, 3-methyl-4-oxo-2-phenyl-, ethyl ester [ACD/Index Name]
Ethyl 3-methyl-4-oxo-2-phenyl-4H-chromene-8-carboxylate [ACD/IUPAC Name]
ETHYL 3-METHYLFLAVONE-8-CARBOXYLATE
Ethyl-3-methyl-4-oxo-2-phenyl-4H-chromen-8-carboxylat [German] [ACD/IUPAC Name]
3-methyl-4-oxo-2-phenyl-8-chromenecarboxylic acid ethyl ester
4-keto-3-methyl-2-phenyl-chromene-8-carboxylic acid ethyl ester
Ethyl 3-Methyl-4-oxo-2-phenyl-4H-1-benzopyran-8-carboxylate (3-Methyl-flavone-8-carboxylic Acid Ethyl Ester)
ethyl 3-methyl-4-oxo-2-phenylchromene-8-carboxylate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AHD2OG108J [DBID]
UNII:AHD2OG108J [DBID]
UNII-AHD2OG108J [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 476.7±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 74.0±3.0 kJ/mol
    Flash Point: 211.3±28.8 °C
    Index of Refraction: 1.593
    Molar Refractivity: 85.3±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 4.30
    ACD/LogD (pH 5.5): 4.04
    ACD/BCF (pH 5.5): 689.70
    ACD/KOC (pH 5.5): 3745.54
    ACD/LogD (pH 7.4): 4.04
    ACD/BCF (pH 7.4): 689.70
    ACD/KOC (pH 7.4): 3745.54
    Polar Surface Area: 53 Å2
    Polarizability: 33.8±0.5 10-24cm3
    Surface Tension: 46.2±3.0 dyne/cm
    Molar Volume: 251.7±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) =  4.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  431.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  168.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.65E-008  (Modified Grain method)
    Subcooled liquid VP: 1.41E-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):  1.988
       log Kow used: 4.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.94988 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.84E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.490E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.38  (KowWin est)
  Log Kaw used:  -7.704  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.084
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0418
   Biowin2 (Non-Linear Model)     :   0.9982
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5994  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6916  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5675
   Biowin6 (MITI Non-Linear Model):   0.4149
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1156
 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):  0.000188 Pa (1.41E-006 mm Hg)
  Log Koa (Koawin est  ): 12.084
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.016 
       Octanol/air (Koa) model:  0.298 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.366 
       Mackay model           :  0.561 
       Octanol/air (Koa) model:  0.96 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  48.4678 E-12 cm3/molecule-sec
      Half-Life =     0.221 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.648 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    68.250000 E-17 cm3/molecule-sec
      Half-Life =     0.017 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 Min
   Fraction sorbed to airborne particulates (phi): 0.463 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2197
      Log Koc:  3.342 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.153E-001  L/mol-sec
  Kb Half-Life at pH 8:      37.263  days   
  Kb Half-Life at pH 7:       1.020  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.834 (BCF = 68.22)
       log Kow used: 4.38 (estimated)

 Volatilization from Water:
    Henry LC:  4.84E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.124E+006  hours   (8.851E+004 days)
    Half-Life from Model Lake : 2.317E+007  hours   (9.655E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              49.60  percent
    Total biodegradation:        0.47  percent
    Total sludge adsorption:    49.12  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       0.00424         0.374        1000       
   Water     11.8            900          1000       
   Soil      81.4            1.8e+003     1000       
   Sediment  6.73            8.1e+003     0          
     Persistence Time: 1.64e+003 hr

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