ChemSpider 2D Image | Ethyl 5-(isobutyryloxy)-2-methyl-1-benzofuran-3-carboxylate | C16H18O5

Ethyl 5-(isobutyryloxy)-2-methyl-1-benzofuran-3-carboxylate

  • Molecular FormulaC16H18O5
  • Average mass290.311 Da
  • Monoisotopic mass290.115417 Da
  • ChemSpider ID617594

More details:

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

3-Benzofurancarboxylic acid, 2-methyl-5-(2-methyl-1-oxopropoxy)-, ethyl ester [ACD/Index Name]
5-(Isobutyryloxy)-2-méthyl-1-benzofurane-3-carboxylate d'éthyle [French] [ACD/IUPAC Name]
Ethyl 5-(isobutyryloxy)-2-methyl-1-benzofuran-3-carboxylate [ACD/IUPAC Name]
Ethyl-5-(isobutyryloxy)-2-methyl-1-benzofuran-3-carboxylat [German] [ACD/IUPAC Name]
300557-27-1 [RN]
5-Isobutyryloxy-2-methyl-benzofuran-3-carboxylic acid ethyl ester
ethyl 2-methyl-5-(2-methylpropanoyloxy)-1-benzofuran-3-carboxylate
ethyl 2-methyl-5-[(2-methylpropanoyl)oxy]-1-benzofuran-3-carboxylate

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

BIM-0002515.P001 [DBID]
CBMicro_002350 [DBID]
ZINC00096563 [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: 387.2±37.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 63.6±3.0 kJ/mol
    Flash Point: 188.0±26.5 °C
    Index of Refraction: 1.543
    Molar Refractivity: 78.2±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 3.86
    ACD/LogD (pH 5.5): 4.08
    ACD/BCF (pH 5.5): 741.24
    ACD/KOC (pH 5.5): 3943.82
    ACD/LogD (pH 7.4): 4.08
    ACD/BCF (pH 7.4): 741.24
    ACD/KOC (pH 7.4): 3943.82
    Polar Surface Area: 66 Å2
    Polarizability: 31.0±0.5 10-24cm3
    Surface Tension: 40.5±3.0 dyne/cm
    Molar Volume: 248.0±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) =  3.92

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  358.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  70.88  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.04E-005  (Modified Grain method)
    Subcooled liquid VP: 8.22E-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):  6.303
       log Kow used: 3.92 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  19.825 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.05E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.842E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.92  (KowWin est)
  Log Kaw used:  -5.367  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.287
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0124
   Biowin2 (Non-Linear Model)     :   0.9995
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7632  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8183  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6020
   Biowin6 (MITI Non-Linear Model):   0.5231
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1431
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.011 Pa (8.22E-005 mm Hg)
  Log Koa (Koawin est  ): 9.287
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000274 
       Octanol/air (Koa) model:  0.000475 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00979 
       Mackay model           :  0.0214 
       Octanol/air (Koa) model:  0.0366 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  18.4314 E-12 cm3/molecule-sec
      Half-Life =     0.580 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.964 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0156 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1941
      Log Koc:  3.288 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  5.101E-001  L/mol-sec
  Kb Half-Life at pH 8:      15.725  days   
  Kb Half-Life at pH 7:     157.249  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.317 (BCF = 207.4)
       log Kow used: 3.92 (estimated)

 Volatilization from Water:
    Henry LC:  1.05E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       9503  hours   (395.9 days)
    Half-Life from Model Lake : 1.038E+005  hours   (4325 days)

 Removal In Wastewater Treatment:
    Total removal:              26.55  percent
    Total biodegradation:        0.29  percent
    Total sludge adsorption:    26.26  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       0.689           13.9         1000       
   Water     20.6            360          1000       
   Soil      76.5            720          1000       
   Sediment  2.2             3.24e+003    0          
     Persistence Time: 570 hr

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