ChemSpider 2D Image | Ethyl 2-{[3-(1-benzofuran-2-yl)-8-methyl-4-oxo-4H-chromen-7-yl]oxy}propanoate | C23H20O6

Ethyl 2-{[3-(1-benzofuran-2-yl)-8-methyl-4-oxo-4H-chromen-7-yl]oxy}propanoate

  • Molecular FormulaC23H20O6
  • Average mass392.401 Da
  • Monoisotopic mass392.125977 Da
  • ChemSpider ID2935894

More details:

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

2-{[3-(1-Benzofuran-2-yl)-8-méthyl-4-oxo-4H-chromén-7-yl]oxy}propanoate d'éthyle [French] [ACD/IUPAC Name]
Ethyl 2-{[3-(1-benzofuran-2-yl)-8-methyl-4-oxo-4H-chromen-7-yl]oxy}propanoate [ACD/IUPAC Name]
Ethyl-2-{[3-(1-benzofuran-2-yl)-8-methyl-4-oxo-4H-chromen-7-yl]oxy}propanoat [German] [ACD/IUPAC Name]
Propanoic acid, 2-[[3-(2-benzofuranyl)-8-methyl-4-oxo-4H-1-benzopyran-7-yl]oxy]-, ethyl ester [ACD/Index Name]
299951-65-8 [RN]
ethyl 2-((3-(benzofuran-2-yl)-8-methyl-4-oxo-4H-chromen-7-yl)oxy)propanoate
ethyl 2-(3-benzo[d]furan-2-yl-8-methyl-4-oxochromen-7-yloxy)propanoate
ethyl 2-[3-(1-benzofuran-2-yl)-8-methyl-4-oxochromen-7-yl]oxypropanoate
ETHYL 2-{[3-(1-BENZOFURAN-2-YL)-8-METHYL-4-OXOCHROMEN-7-YL]OXY}PROPANOATE

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 554.2±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 83.5±3.0 kJ/mol
    Flash Point: 288.9±30.1 °C
    Index of Refraction: 1.609
    Molar Refractivity: 106.1±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 4.55
    ACD/LogD (pH 5.5): 4.40
    ACD/BCF (pH 5.5): 1294.37
    ACD/KOC (pH 5.5): 5877.73
    ACD/LogD (pH 7.4): 4.40
    ACD/BCF (pH 7.4): 1294.37
    ACD/KOC (pH 7.4): 5877.73
    Polar Surface Area: 75 Å2
    Polarizability: 42.1±0.5 10-24cm3
    Surface Tension: 50.5±3.0 dyne/cm
    Molar Volume: 306.3±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) =  5.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  511.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  217.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.23E-010  (Modified Grain method)
    Subcooled liquid VP: 1.41E-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):  0.1415
       log Kow used: 5.13 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.024463 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 :   6.82E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.488E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.13  (KowWin est)
  Log Kaw used:  -9.555  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.685
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0602
   Biowin2 (Non-Linear Model)     :   0.9978
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2586  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5740  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5014
   Biowin6 (MITI Non-Linear Model):   0.2087
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4402
 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):  1.88E-006 Pa (1.41E-008 mm Hg)
  Log Koa (Koawin est  ): 14.685
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.6 
       Octanol/air (Koa) model:  119 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.983 
       Mackay model           :  0.992 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 271.1163 E-12 cm3/molecule-sec
      Half-Life =     0.039 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    28.405 Min
   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): 0.988 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.658E+004
      Log Koc:  4.219 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.196E-001  L/mol-sec
  Kb Half-Life at pH 8:      67.063  days   
  Kb Half-Life at pH 7:       1.836  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.411 (BCF = 257.7)
       log Kow used: 5.13 (estimated)

 Volatilization from Water:
    Henry LC:  6.82E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.701E+008  hours   (7.086E+006 days)
    Half-Life from Model Lake : 1.855E+009  hours   (7.73E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              81.42  percent
    Total biodegradation:        0.70  percent
    Total sludge adsorption:    80.72  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       0.00309         0.695        1000       
   Water     7.91            900          1000       
   Soil      68.2            1.8e+003     1000       
   Sediment  23.9            8.1e+003     0          
     Persistence Time: 2.18e+003 hr

    Click to predict properties on the Chemicalize site


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