ChemSpider 2D Image | Ethyl 5-[(2,2-dimethylpropanoyl)oxy]-2-methyl-1-benzofuran-3-carboxylate | C17H20O5

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

  • Molecular FormulaC17H20O5
  • Average mass304.338 Da
  • Monoisotopic mass304.131073 Da
  • ChemSpider ID746852

More details:

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

3-Benzofurancarboxylic acid, 5-(2,2-dimethyl-1-oxopropoxy)-2-methyl-, ethyl ester [ACD/Index Name]
5-[(2,2-Diméthylpropanoyl)oxy]-2-méthyl-1-benzofurane-3-carboxylate d'éthyle [French] [ACD/IUPAC Name]
Ethyl 5-[(2,2-dimethylpropanoyl)oxy]-2-methyl-1-benzofuran-3-carboxylate [ACD/IUPAC Name]
Ethyl-5-[(2,2-dimethylpropanoyl)oxy]-2-methyl-1-benzofuran-3-carboxylat [German] [ACD/IUPAC Name]
3-(ethoxycarbonyl)-2-methylbenzo[b]furan-5-yl 2,2-dimethylpropanoate
300557-28-2 [RN]
5-(2,2-Dimethyl-propionyloxy)-2-methyl-benzofuran-3-carboxylic acid ethyl ester
ethyl 2-methyl-5-(pivaloyloxy)benzofuran-3-carboxylate
ethyl 5-(2,2-dimethylpropanoyloxy)-2-methyl-1-benzofuran-3-carboxylate
MFCD01847224

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

EU-0040816 [DBID]
ZINC00407131 [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: 395.6±37.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 64.6±3.0 kJ/mol
    Flash Point: 193.0±26.5 °C
    Index of Refraction: 1.539
    Molar Refractivity: 82.8±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 4.20
    ACD/LogD (pH 5.5): 4.57
    ACD/BCF (pH 5.5): 1764.71
    ACD/KOC (pH 5.5): 7337.82
    ACD/LogD (pH 7.4): 4.57
    ACD/BCF (pH 7.4): 1764.71
    ACD/KOC (pH 7.4): 7337.82
    Polar Surface Area: 66 Å2
    Polarizability: 32.8±0.5 10-24cm3
    Surface Tension: 39.7±3.0 dyne/cm
    Molar Volume: 264.2±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) =  4.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  365.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  95.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.16E-005  (Modified Grain method)
    Subcooled liquid VP: 5.6E-005 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):  2.141
       log Kow used: 4.37 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.8633 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.39E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.170E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.37  (KowWin est)
  Log Kaw used:  -5.245  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.615
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8218
   Biowin2 (Non-Linear Model)     :   0.9967
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5201  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6446  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6790
   Biowin6 (MITI Non-Linear Model):   0.5513
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1048
 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):  0.00747 Pa (5.6E-005 mm Hg)
  Log Koa (Koawin est  ): 9.615
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000402 
       Octanol/air (Koa) model:  0.00101 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0143 
       Mackay model           :  0.0311 
       Octanol/air (Koa) model:  0.0749 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  17.9973 E-12 cm3/molecule-sec
      Half-Life =     0.594 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.132 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0227 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2805
      Log Koc:  3.448 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.009E-001  L/mol-sec
  Kb Half-Life at pH 8:      79.507  days   
  Kb Half-Life at pH 7:       2.177  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.666 (BCF = 463.3)
       log Kow used: 4.37 (estimated)

 Volatilization from Water:
    Henry LC:  1.39E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       7350  hours   (306.3 days)
    Half-Life from Model Lake : 8.033E+004  hours   (3347 days)

 Removal In Wastewater Treatment:
    Total removal:              49.06  percent
    Total biodegradation:        0.47  percent
    Total sludge adsorption:    48.59  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       0.317           14.3         1000       
   Water     13.9            900          1000       
   Soil      78              1.8e+003     1000       
   Sediment  7.76            8.1e+003     0          
     Persistence Time: 1.35e+003 hr

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