ChemSpider 2D Image | ethyl 2-tert-butyl-5-ethoxy-1-benzofuran-3-carboxylate | C17H22O4

ethyl 2-tert-butyl-5-ethoxy-1-benzofuran-3-carboxylate

  • Molecular FormulaC17H22O4
  • Average mass290.354 Da
  • Monoisotopic mass290.151794 Da
  • ChemSpider ID724595

More details:

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

3-Benzofurancarboxylic acid, 2-(1,1-dimethylethyl)-5-ethoxy-, ethyl ester [ACD/Index Name]
5-Éthoxy-2-(2-méthyl-2-propanyl)-1-benzofurane-3-carboxylate d'éthyle [French] [ACD/IUPAC Name]
ethyl 2-tert-butyl-5-ethoxy-1-benzofuran-3-carboxylate
Ethyl 5-ethoxy-2-(2-methyl-2-propanyl)-1-benzofuran-3-carboxylate [ACD/IUPAC Name]
Ethyl-5-ethoxy-2-(2-methyl-2-propanyl)-1-benzofuran-3-carboxylat [German] [ACD/IUPAC Name]
2-tert-Butyl-5-ethoxy-benzofuran-3-carboxylic acid ethyl ester
610758-01-5 [RN]
AC1LGZIR
AGN-PC-0JWOGG
AKOS002163717
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AF-399/41500598 [DBID]
ZINC00351775 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.1±0.1 g/cm3
    Boiling Point: 390.8±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 64.0±3.0 kJ/mol
    Flash Point: 190.2±27.9 °C
    Index of Refraction: 1.528
    Molar Refractivity: 82.5±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 5.31
    ACD/LogD (pH 5.5): 4.85
    ACD/BCF (pH 5.5): 2879.26
    ACD/KOC (pH 5.5): 10417.13
    ACD/LogD (pH 7.4): 4.85
    ACD/BCF (pH 7.4): 2879.26
    ACD/KOC (pH 7.4): 10417.13
    Polar Surface Area: 49 Å2
    Polarizability: 32.7±0.5 10-24cm3
    Surface Tension: 35.5±3.0 dyne/cm
    Molar Volume: 267.9±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) =  5.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  368.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  126.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.72E-006  (Modified Grain method)
    Subcooled liquid VP: 4.84E-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):  0.3795
       log Kow used: 5.35 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.0289 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.10E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.752E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.35  (KowWin est)
  Log Kaw used:  -4.429  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.779
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7315
   Biowin2 (Non-Linear Model)     :   0.9704
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4275  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5815  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5804
   Biowin6 (MITI Non-Linear Model):   0.4080
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2196
 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):  0.00645 Pa (4.84E-005 mm Hg)
  Log Koa (Koawin est  ): 9.779
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000465 
       Octanol/air (Koa) model:  0.00148 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0165 
       Mackay model           :  0.0359 
       Octanol/air (Koa) model:  0.106 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  58.9624 E-12 cm3/molecule-sec
      Half-Life =     0.181 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.177 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0262 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8405
      Log Koc:  3.925 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.776E-002  L/mol-sec
  Kb Half-Life at pH 8:     212.462  days   
  Kb Half-Life at pH 7:       5.817  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.417 (BCF = 2611)
       log Kow used: 5.35 (estimated)

 Volatilization from Water:
    Henry LC:  9.1E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1098  hours   (45.75 days)
    Half-Life from Model Lake : 1.212E+004  hours   (505.1 days)

 Removal In Wastewater Treatment:
    Total removal:              86.07  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    85.34  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       0.112           4.35         1000       
   Water     8.49            900          1000       
   Soil      50.9            1.8e+003     1000       
   Sediment  40.5            8.1e+003     0          
     Persistence Time: 1.73e+003 hr

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