ChemSpider 2D Image | Ethyl 5-[(3,4-dimethoxybenzoyl)oxy]-2-methyl-1-benzofuran-3-carboxylate | C21H20O7

Ethyl 5-[(3,4-dimethoxybenzoyl)oxy]-2-methyl-1-benzofuran-3-carboxylate

  • Molecular FormulaC21H20O7
  • Average mass384.379 Da
  • Monoisotopic mass384.120911 Da
  • ChemSpider ID2165856

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

3-Benzofurancarboxylic acid, 5-[(3,4-dimethoxybenzoyl)oxy]-2-methyl-, ethyl ester [ACD/Index Name]
5-[(3,4-Diméthoxybenzoyl)oxy]-2-méthyl-1-benzofurane-3-carboxylate d'éthyle [French] [ACD/IUPAC Name]
Ethyl 5-[(3,4-dimethoxybenzoyl)oxy]-2-methyl-1-benzofuran-3-carboxylate [ACD/IUPAC Name]
Ethyl-5-[(3,4-dimethoxybenzoyl)oxy]-2-methyl-1-benzofuran-3-carboxylat [German] [ACD/IUPAC Name]
3-(ethoxycarbonyl)-2-methylbenzo[b]furan-5-yl 3,4-dimethoxybenzoate
300557-25-9 [RN]
5-(3,4-Dimethoxy-benzoyloxy)-2-methyl-benzofuran-3-carboxylic acid ethyl ester
ethyl 5-((3,4-dimethoxybenzoyl)oxy)-2-methylbenzofuran-3-carboxylate
ETHYL 5-(3,4-DIMETHOXYBENZOYL)OXY-2-METHYL-1-BENZOFURAN-3-CARBOXYLATE
ethyl 5-(3,4-dimethoxybenzoyloxy)-2-methyl-1-benzofuran-3-carboxylate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BIM-0002876.P001 [DBID]
CBMicro_002710 [DBID]
ZINC04247232 [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: 530.4±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 80.6±3.0 kJ/mol
    Flash Point: 274.6±30.1 °C
    Index of Refraction: 1.580
    Molar Refractivity: 102.6±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 0
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 1
    ACD/LogP: 5.25
    ACD/LogD (pH 5.5): 4.66
    ACD/BCF (pH 5.5): 2045.06
    ACD/KOC (pH 5.5): 8154.55
    ACD/LogD (pH 7.4): 4.66
    ACD/BCF (pH 7.4): 2045.06
    ACD/KOC (pH 7.4): 8154.55
    Polar Surface Area: 84 Å2
    Polarizability: 40.7±0.5 10-24cm3
    Surface Tension: 44.8±3.0 dyne/cm
    Molar Volume: 308.4±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) =  4.11
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  462.29  (Adapted Stein & Brown method)
        Melting Pt (deg C):  180.80  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  5.8E-009  (Modified Grain method)
        Subcooled liquid VP: 2.43E-007 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):  1.183
           log Kow used: 4.11 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  0.69334 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Esters
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   4.13E-011  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  2.480E-009 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  4.11  (KowWin est)
      Log Kaw used:  -8.773  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  12.883
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   1.2314
       Biowin2 (Non-Linear Model)     :   1.0000
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.4391  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.8368  (days        )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.7879
       Biowin6 (MITI Non-Linear Model):   0.6183
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.3787
     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):  3.24E-005 Pa (2.43E-007 mm Hg)
      Log Koa (Koawin est  ): 12.883
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.0926 
           Octanol/air (Koa) model:  1.87 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.77 
           Mackay model           :  0.881 
           Octanol/air (Koa) model:  0.993 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  36.1113 E-12 cm3/molecule-sec
          Half-Life =     0.296 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     3.554 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.825 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  7680
          Log Koc:  3.885 
    
     Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
      Total Kb for pH > 8 at 25 deg C :  8.028E-001  L/mol-sec
      Kb Half-Life at pH 8:       9.992  days   
      Kb Half-Life at pH 7:      99.922  days   
    
     Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
       Log BCF from regression-based method = 2.464 (BCF = 291.1)
           log Kow used: 4.11 (estimated)
    
     Volatilization from Water:
        Henry LC:  4.13E-011 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 2.779E+007  hours   (1.158E+006 days)
        Half-Life from Model Lake : 3.032E+008  hours   (1.263E+007 days)
    
     Removal In Wastewater Treatment:
        Total removal:              35.33  percent
        Total biodegradation:        0.36  percent
        Total sludge adsorption:    34.97  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       0.0016          7.11         1000       
       Water     10.8            900          1000       
       Soil      85.9            1.8e+003     1000       
       Sediment  3.3             8.1e+003     0          
         Persistence Time: 1.9e+003 hr
    
    
    
    
                        

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