ChemSpider 2D Image | MFCD02166971 | C16H17BrO6

MFCD02166971

  • Molecular FormulaC16H17BrO6
  • Average mass385.207 Da
  • Monoisotopic mass384.020844 Da
  • ChemSpider ID848946

More details:






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

3-Benzofurancarboxylic acid, 6-bromo-5-(2-ethoxy-2-oxoethoxy)-2-methyl-, ethyl ester [ACD/Index Name]
6-Bromo-5-(2-éthoxy-2-oxoéthoxy)-2-méthyl-1-benzofurane-3-carboxylate d'éthyle [French] [ACD/IUPAC Name]
Ethyl 6-bromo-5-(2-ethoxy-2-oxoethoxy)-2-methyl-1-benzofuran-3-carboxylate [ACD/IUPAC Name]
Ethyl-6-brom-5-(2-ethoxy-2-oxoethoxy)-2-methyl-1-benzofuran-3-carboxylat [German] [ACD/IUPAC Name]
MFCD02166971
315237-09-3 [RN]
ethyl 2-[6-bromo-3-(ethoxycarbonyl)-2-methylbenzo[b]furan-5-yloxy]acetate
ethyl 6-bromo-5-(2-ethoxy-2-oxoethoxy)-2-methylbenzofuran-3-carboxylate

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

MLS000111700 [DBID]
SMR000107622 [DBID]
ZINC00623676 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

    Density: 1.4±0.1 g/cm3
    Boiling Point: 445.5±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 70.4±3.0 kJ/mol
    Flash Point: 223.3±27.3 °C
    Index of Refraction: 1.562
    Molar Refractivity: 87.7±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 3.93
    ACD/LogD (pH 5.5): 3.86
    ACD/BCF (pH 5.5): 505.41
    ACD/KOC (pH 5.5): 2998.27
    ACD/LogD (pH 7.4): 3.86
    ACD/BCF (pH 7.4): 505.41
    ACD/KOC (pH 7.4): 2998.27
    Polar Surface Area: 75 Å2
    Polarizability: 34.8±0.5 10-24cm3
    Surface Tension: 44.7±3.0 dyne/cm
    Molar Volume: 270.2±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) =  4.41
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  408.40  (Adapted Stein & Brown method)
        Melting Pt (deg C):  140.58  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  3.53E-007  (Modified Grain method)
        Subcooled liquid VP: 5.19E-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):  0.6412
           log Kow used: 4.41 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  4.2027 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]:  2.790E-007 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  4.41  (KowWin est)
      Log Kaw used:  -6.972  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  11.382
          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)    :   0.8226
       Biowin6 (MITI Non-Linear Model):   0.7305
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.7140
     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):  0.000692 Pa (5.19E-006 mm Hg)
      Log Koa (Koawin est  ): 11.382
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.00434 
           Octanol/air (Koa) model:  0.0592 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.135 
           Mackay model           :  0.258 
           Octanol/air (Koa) model:  0.826 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  28.8880 E-12 cm3/molecule-sec
          Half-Life =     0.370 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     4.443 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.196 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  1574
          Log Koc:  3.197 
    
     Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
      Total Kb for pH > 8 at 25 deg C :  4.243E+000  L/mol-sec
      Kb Half-Life at pH 8:       1.891  days   
      Kb Half-Life at pH 7:      18.906  days   
    
     Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
       Log BCF from regression-based method = 2.699 (BCF = 500.6)
           log Kow used: 4.41 (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:              51.22  percent
        Total biodegradation:        0.49  percent
        Total sludge adsorption:    50.73  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       0.0199          8.89         1000       
       Water     10.6            900          1000       
       Soil      83              1.8e+003     1000       
       Sediment  6.45            8.1e+003     0          
         Persistence Time: 1.88e+003 hr
    
    
    
    
                        

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