ChemSpider 2D Image | Ethyl 5-(7-acetoxy-2-methyl-4-oxo-4H-chromen-3-yl)-1-benzofuran-2-carboxylate | C23H18O7

Ethyl 5-(7-acetoxy-2-methyl-4-oxo-4H-chromen-3-yl)-1-benzofuran-2-carboxylate

  • Molecular FormulaC23H18O7
  • Average mass406.385 Da
  • Monoisotopic mass406.105255 Da
  • ChemSpider ID997963

More details:






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

2-Benzofurancarboxylic acid, 5-[7-(acetyloxy)-2-methyl-4-oxo-4H-1-benzopyran-3-yl]-, ethyl ester [ACD/Index Name]
39258-68-9 [RN]
5-(7-Acétoxy-2-méthyl-4-oxo-4H-chromén-3-yl)-1-benzofurane-2-carboxylate d'éthyle [French] [ACD/IUPAC Name]
Ethyl 5-(7-acetoxy-2-methyl-4-oxo-4H-chromen-3-yl)-1-benzofuran-2-carboxylate [ACD/IUPAC Name]
Ethyl 5-[7-(acetyloxy)-2-methyl-4-oxo-4H-1-benzopyran-3-yl]-2-benzofurancarboxylate
Ethyl-5-(7-acetoxy-2-methyl-4-oxo-4H-chromen-3-yl)-1-benzofuran-2-carboxylat [German] [ACD/IUPAC Name]
3-[2-(ethoxycarbonyl)benzo[b]furan-5-yl]-2-methyl-4-oxochromen-7-yl acetate
AC1LMJO6
AGN-PC-0K1NVG
AKOS002345412
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC00939049 [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: 567.0±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 85.1±3.0 kJ/mol
    Flash Point: 296.7±30.1 °C
    Index of Refraction: 1.615
    Molar Refractivity: 106.8±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 4.34
    ACD/LogD (pH 5.5): 4.27
    ACD/BCF (pH 5.5): 1033.11
    ACD/KOC (pH 5.5): 5001.81
    ACD/LogD (pH 7.4): 4.27
    ACD/BCF (pH 7.4): 1033.11
    ACD/KOC (pH 7.4): 5001.81
    Polar Surface Area: 92 Å2
    Polarizability: 42.3±0.5 10-24cm3
    Surface Tension: 51.4±3.0 dyne/cm
    Molar Volume: 306.2±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) =  4.28
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  514.79  (Adapted Stein & Brown method)
        Melting Pt (deg C):  216.48  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  1.05E-010  (Modified Grain method)
        Subcooled liquid VP: 1.16E-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):  0.6227
           log Kow used: 4.28 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  0.27217 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 :   5.67E-013  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  9.017E-011 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  4.28  (KowWin est)
      Log Kaw used:  -10.635  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  14.915
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   1.0412
       Biowin2 (Non-Linear Model)     :   0.9992
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.5009  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.7742  (days        )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.6117
       Biowin6 (MITI Non-Linear Model):   0.3038
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.0852
     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):  1.55E-006 Pa (1.16E-008 mm Hg)
      Log Koa (Koawin est  ): 14.915
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  1.94 
           Octanol/air (Koa) model:  202 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.986 
           Mackay model           :  0.994 
           Octanol/air (Koa) model:  1 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  70.0357 E-12 cm3/molecule-sec
          Half-Life =     0.153 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     1.833 Hrs
       Ozone Reaction:
          OVERALL Ozone Rate Constant =    68.249992 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): 0.99 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  5677
          Log Koc:  3.754 
    
     Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
      Total Kb for pH > 8 at 25 deg C :  7.173E+000  L/mol-sec
      Kb Half-Life at pH 8:       1.118  days   
      Kb Half-Life at pH 7:      11.184  days   
    
     Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
       Log BCF from regression-based method = 1.753 (BCF = 56.61)
           log Kow used: 4.28 (estimated)
    
     Volatilization from Water:
        Henry LC:  5.67E-013 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 2.082E+009  hours   (8.674E+007 days)
        Half-Life from Model Lake : 2.271E+010  hours   (9.462E+008 days)
    
     Removal In Wastewater Treatment:
        Total removal:              44.19  percent
        Total biodegradation:        0.43  percent
        Total sludge adsorption:    43.76  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       0.000429        0.363        1000       
       Water     10.7            900          1000       
       Soil      84.5            1.8e+003     1000       
       Sediment  4.83            8.1e+003     0          
         Persistence Time: 1.9e+003 hr
    
    
    
    
                        

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