ChemSpider 2D Image | MFCD01948305 | C20H18O5

MFCD01948305

  • Molecular FormulaC20H18O5
  • Average mass338.354 Da
  • Monoisotopic mass338.115417 Da
  • ChemSpider ID611887

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

2-METHYL-5-(2-METHYL-BENZOYLOXY)-BENZOFURAN-3-CARBOXYLIC ACID ETHYL ESTER
2-Méthyl-5-[(2-méthylbenzoyl)oxy]-1-benzofurane-3-carboxylate d'éthyle [French] [ACD/IUPAC Name]
3-Benzofurancarboxylic acid, 2-methyl-5-[(2-methylbenzoyl)oxy]-, ethyl ester [ACD/Index Name]
Ethyl 2-methyl-5-[(2-methylbenzoyl)oxy]-1-benzofuran-3-carboxylate [ACD/IUPAC Name]
Ethyl-2-methyl-5-[(2-methylbenzoyl)oxy]-1-benzofuran-3-carboxylat [German] [ACD/IUPAC Name]
MFCD01948305
3-(ethoxycarbonyl)-2-methylbenzo[b]furan-5-yl 2-methylbenzoate
307551-66-2 [RN]
AC1LDVBM
AC1Q32VY
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BIM-0003370.P001 [DBID]
CBMicro_003313 [DBID]
ZINC00083632 [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: 480.2±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 74.5±3.0 kJ/mol
    Flash Point: 244.2±28.7 °C
    Index of Refraction: 1.596
    Molar Refractivity: 94.1±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 5.47
    ACD/LogD (pH 5.5): 5.36
    ACD/BCF (pH 5.5): 6994.68
    ACD/KOC (pH 5.5): 19664.18
    ACD/LogD (pH 7.4): 5.36
    ACD/BCF (pH 7.4): 6994.68
    ACD/KOC (pH 7.4): 19664.18
    Polar Surface Area: 66 Å2
    Polarizability: 37.3±0.5 10-24cm3
    Surface Tension: 46.5±3.0 dyne/cm
    Molar Volume: 276.7±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) =  5.01
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  426.58  (Adapted Stein & Brown method)
        Melting Pt (deg C):  148.51  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  1.03E-007  (Modified Grain method)
        Subcooled liquid VP: 1.86E-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):  0.3822
           log Kow used: 5.01 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  0.8222 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Esters
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   1.30E-008  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  1.200E-007 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  5.01  (KowWin est)
      Log Kaw used:  -6.275  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  11.285
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   1.0442
       Biowin2 (Non-Linear Model)     :   0.9995
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.5822  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.6804  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.5833
       Biowin6 (MITI Non-Linear Model):   0.3904
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.2853
     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):  0.000248 Pa (1.86E-006 mm Hg)
      Log Koa (Koawin est  ): 11.285
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.0121 
           Octanol/air (Koa) model:  0.0473 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.304 
           Mackay model           :  0.492 
           Octanol/air (Koa) model:  0.791 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  22.2717 E-12 cm3/molecule-sec
          Half-Life =     0.480 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     5.763 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.398 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  2.455E+004
          Log Koc:  4.390 
    
     Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
      Total Kb for pH > 8 at 25 deg C :  4.458E-001  L/mol-sec
      Kb Half-Life at pH 8:      17.995  days   
      Kb Half-Life at pH 7:     179.948  days   
    
     Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
       Log BCF from regression-based method = 3.159 (BCF = 1442)
           log Kow used: 5.01 (estimated)
    
     Volatilization from Water:
        Henry LC:  1.3E-008 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 8.285E+004  hours   (3452 days)
        Half-Life from Model Lake : 9.039E+005  hours   (3.766E+004 days)
    
     Removal In Wastewater Treatment:
        Total removal:              78.02  percent
        Total biodegradation:        0.68  percent
        Total sludge adsorption:    77.34  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       0.082           11.5         1000       
       Water     8.96            900          1000       
       Soil      70              1.8e+003     1000       
       Sediment  20.9            8.1e+003     0          
         Persistence Time: 1.97e+003 hr
    
    
    
    
                        

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