ChemSpider 2D Image | MFCD02167012 | C16H17BrO6

MFCD02167012

  • Molecular FormulaC16H17BrO6
  • Average mass385.207 Da
  • Monoisotopic mass384.020844 Da
  • ChemSpider ID3535010

More details:






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

3-Benzofurancarboxylic acid, 6-bromo-5-(2-ethoxy-1-methyl-2-oxoethoxy)-2-methyl-, methyl ester [ACD/Index Name]
6-Bromo-5-[(1-éthoxy-1-oxo-2-propanyl)oxy]-2-méthyl-1-benzofurane-3-carboxylate de méthyle [French] [ACD/IUPAC Name]
methyl 6-bromo-5-(2-ethoxy-1-methyl-2-oxoethoxy)-2-methyl-1-benzofuran-3-carboxylate
Methyl 6-bromo-5-[(1-ethoxy-1-oxo-2-propanyl)oxy]-2-methyl-1-benzofuran-3-carboxylate [ACD/IUPAC Name]
methyl 6-bromo-5-[(1-ethoxy-1-oxopropan-2-yl)oxy]-2-methyl-1-benzofuran-3-carboxylate
Methyl-6-brom-5-[(1-ethoxy-1-oxo-2-propanyl)oxy]-2-methyl-1-benzofuran-3-carboxylat [German] [ACD/IUPAC Name]
MFCD02167012
315237-12-8 [RN]
6-Bromo-5-(1-ethoxycarbonyl-ethoxy)-2-methyl-benzofuran-3-carboxylic acid methyl ester
ethyl 2-[6-bromo-3-(methoxycarbonyl)-2-methylbenzo[b]furan-5-yloxy]propanoate
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

    Density: 1.4±0.1 g/cm3
    Boiling Point: 440.1±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 69.7±3.0 kJ/mol
    Flash Point: 220.0±27.3 °C
    Index of Refraction: 1.561
    Molar Refractivity: 87.6±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 3.75
    ACD/LogD (pH 5.5): 3.89
    ACD/BCF (pH 5.5): 529.19
    ACD/KOC (pH 5.5): 3098.61
    ACD/LogD (pH 7.4): 3.89
    ACD/BCF (pH 7.4): 529.19
    ACD/KOC (pH 7.4): 3098.61
    Polar Surface Area: 75 Å2
    Polarizability: 34.7±0.5 10-24cm3
    Surface Tension: 43.8±3.0 dyne/cm
    Molar Volume: 270.6±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) =  4.34
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  401.40  (Adapted Stein & Brown method)
        Melting Pt (deg C):  138.93  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  5.46E-007  (Modified Grain method)
        Subcooled liquid VP: 7.69E-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):  0.7409
           log Kow used: 4.34 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  7.0433 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Esters
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   2.61E-009  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  3.735E-007 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  4.34  (KowWin est)
      Log Kaw used:  -6.972  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  11.312
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.9888
       Biowin2 (Non-Linear Model)     :   0.9989
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.3593  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.6050  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.6735
       Biowin6 (MITI Non-Linear Model):   0.5144
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.4166
     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):  0.00103 Pa (7.69E-006 mm Hg)
      Log Koa (Koawin est  ): 11.312
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.00293 
           Octanol/air (Koa) model:  0.0504 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.0956 
           Mackay model           :  0.19 
           Octanol/air (Koa) model:  0.801 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  29.1872 E-12 cm3/molecule-sec
          Half-Life =     0.366 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     4.398 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.143 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  1411
          Log Koc:  3.149 
    
     Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
      Total Kb for pH > 8 at 25 deg C :  1.596E-001  L/mol-sec
      Kb Half-Life at pH 8:      50.265  days   
      Kb Half-Life at pH 7:       1.376  years  
    
     Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
       Log BCF from regression-based method = 2.643 (BCF = 439.4)
           log Kow used: 4.34 (estimated)
    
     Volatilization from Water:
        Henry LC:  2.61E-009 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 4.403E+005  hours   (1.834E+004 days)
        Half-Life from Model Lake : 4.803E+006  hours   (2.001E+005 days)
    
     Removal In Wastewater Treatment:
        Total removal:              47.43  percent
        Total biodegradation:        0.46  percent
        Total sludge adsorption:    46.97  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       0.0192          8.8          1000       
       Water     10.7            900          1000       
       Soil      83.7            1.8e+003     1000       
       Sediment  5.57            8.1e+003     0          
         Persistence Time: 1.87e+003 hr
    
    
    
    
                        

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