ChemSpider 2D Image | Ethyl 5-(4-acetoxy-6-ethyl-7-methoxy-2-oxo-2H-chromen-3-yl)-2-furoate | C21H20O8

Ethyl 5-(4-acetoxy-6-ethyl-7-methoxy-2-oxo-2H-chromen-3-yl)-2-furoate

  • Molecular FormulaC21H20O8
  • Average mass400.379 Da
  • Monoisotopic mass400.115814 Da
  • ChemSpider ID997962

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

2-Furancarboxylic acid, 5-[4-(acetyloxy)-6-ethyl-7-methoxy-2-oxo-2H-1-benzopyran-3-yl]-, ethyl ester [ACD/Index Name]
5-(4-Acétoxy-6-éthyl-7-méthoxy-2-oxo-2H-chromén-3-yl)-2-furoate d'éthyle [French] [ACD/IUPAC Name]
Ethyl 5-(4-acetoxy-6-ethyl-7-methoxy-2-oxo-2H-chromen-3-yl)-2-furoate [ACD/IUPAC Name]
Ethyl-5-(4-acetoxy-6-ethyl-7-methoxy-2-oxo-2H-chromen-3-yl)-2-furoat [German] [ACD/IUPAC Name]
221192-18-3 [RN]
3-[5-(ethoxycarbonyl)(2-furyl)]-6-ethyl-7-methoxy-2-oxochromen-4-yl acetate
AC1LMJO3
AGN-PC-0K1NVF
AKOS002345406
ethyl 5-(4-acetoxy-6-ethyl-7-methoxy-2-oxo-2H-chromen-3-yl)furan-2-carboxylate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC00939047 [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: 583.2±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 87.2±3.0 kJ/mol
    Flash Point: 306.5±30.1 °C
    Index of Refraction: 1.579
    Molar Refractivity: 99.6±0.4 cm3
    #H bond acceptors: 8
    #H bond donors: 0
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 4.56
    ACD/LogD (pH 5.5): 4.10
    ACD/BCF (pH 5.5): 771.51
    ACD/KOC (pH 5.5): 4058.44
    ACD/LogD (pH 7.4): 4.10
    ACD/BCF (pH 7.4): 771.51
    ACD/KOC (pH 7.4): 4058.44
    Polar Surface Area: 101 Å2
    Polarizability: 39.5±0.5 10-24cm3
    Surface Tension: 54.4±5.0 dyne/cm
    Molar Volume: 299.6±5.0 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) =  3.44
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  500.59  (Adapted Stein & Brown method)
        Melting Pt (deg C):  194.16  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  4.43E-010  (Modified Grain method)
        Subcooled liquid VP: 2.65E-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):  3.506
           log Kow used: 3.44 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  3.9538 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Acrylates
           Esters
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   4.35E-012  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  6.657E-011 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  3.44  (KowWin est)
      Log Kaw used:  -9.750  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  13.190
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   1.2661
       Biowin2 (Non-Linear Model)     :   1.0000
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.6020  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.9655  (days        )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.7757
       Biowin6 (MITI Non-Linear Model):   0.6204
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.7338
     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):  3.53E-006 Pa (2.65E-008 mm Hg)
      Log Koa (Koawin est  ): 13.190
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.849 
           Octanol/air (Koa) model:  3.8 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.968 
           Mackay model           :  0.985 
           Octanol/air (Koa) model:  0.997 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  79.8462 E-12 cm3/molecule-sec
          Half-Life =     0.134 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     1.607 Hrs
       Ozone Reaction:
          OVERALL Ozone Rate Constant =    25.199999 E-17 cm3/molecule-sec
          Half-Life =     0.045 Days (at 7E11 mol/cm3)
          Half-Life =      1.091 Hrs
       Reaction With Nitrate Radicals May Be Important!
       Fraction sorbed to airborne particulates (phi): 0.977 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  5.583E+004
          Log Koc:  4.747 
    
     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 = 1.950 (BCF = 89.07)
           log Kow used: 3.44 (estimated)
    
     Volatilization from Water:
        Henry LC:  4.35E-012 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 2.693E+008  hours   (1.122E+007 days)
        Half-Life from Model Lake : 2.938E+009  hours   (1.224E+008 days)
    
     Removal In Wastewater Treatment:
        Total removal:              11.74  percent
        Total biodegradation:        0.17  percent
        Total sludge adsorption:    11.56  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       0.00137         0.815        1000       
       Water     11.9            900          1000       
       Soil      87.3            1.8e+003     1000       
       Sediment  0.751           8.1e+003     0          
         Persistence Time: 1.79e+003 hr
    
    
    
    
                        

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