ChemSpider 2D Image | ethyl 2-tert-butyl-5-[(2-methylbenzyl)oxy]-1-benzofuran-3-carboxylate | C23H26O4

ethyl 2-tert-butyl-5-[(2-methylbenzyl)oxy]-1-benzofuran-3-carboxylate

  • Molecular FormulaC23H26O4
  • Average mass366.450 Da
  • Monoisotopic mass366.183105 Da
  • ChemSpider ID1292407

More details:

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

3-Benzofurancarboxylic acid, 2-(1,1-dimethylethyl)-5-[(2-methylphenyl)methoxy]-, ethyl ester [ACD/Index Name]
5-[(2-Méthylbenzyl)oxy]-2-(2-méthyl-2-propanyl)-1-benzofurane-3-carboxylate d'éthyle [French] [ACD/IUPAC Name]
ethyl 2-tert-butyl-5-[(2-methylbenzyl)oxy]-1-benzofuran-3-carboxylate
Ethyl 5-[(2-methylbenzyl)oxy]-2-(2-methyl-2-propanyl)-1-benzofuran-3-carboxylate [ACD/IUPAC Name]
Ethyl-5-[(2-methylbenzyl)oxy]-2-(2-methyl-2-propanyl)-1-benzofuran-3-carboxylat [German] [ACD/IUPAC Name]
2-tert-Butyl-5-(2-methyl-benzyloxy)-benzofuran-3-carboxylic acid ethyl ester
488725-53-7 [RN]
ethyl 2-(tert-butyl)-5-[(2-methylphenyl)methoxy]benzo[b]furan-3-carboxylate
ethyl 2-tert-butyl-5-[(2-methylphenyl)methoxy]-1-benzofuran-3-carboxylate

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

ZINC01817710 [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: 491.6±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 75.8±3.0 kJ/mol
    Flash Point: 251.1±28.7 °C
    Index of Refraction: 1.566
    Molar Refractivity: 107.2±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 1
    ACD/LogP: 6.90
    ACD/LogD (pH 5.5): 6.37
    ACD/BCF (pH 5.5): 40584.55
    ACD/KOC (pH 5.5): 69222.55
    ACD/LogD (pH 7.4): 6.37
    ACD/BCF (pH 7.4): 40584.55
    ACD/KOC (pH 7.4): 69222.55
    Polar Surface Area: 49 Å2
    Polarizability: 42.5±0.5 10-24cm3
    Surface Tension: 39.7±3.0 dyne/cm
    Molar Volume: 328.4±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) =  7.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  452.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  181.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.89E-009  (Modified Grain method)
    Subcooled liquid VP: 4.27E-007 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):  0.004167
       log Kow used: 7.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0048989 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.11E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.144E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.11  (KowWin est)
  Log Kaw used:  -5.602  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.712
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7499
   Biowin2 (Non-Linear Model)     :   0.9520
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1845  (months      )
   Biowin4 (Primary Survey Model) :   3.4031  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3229
   Biowin6 (MITI Non-Linear Model):   0.0867
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4877
 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):  5.69E-005 Pa (4.27E-007 mm Hg)
  Log Koa (Koawin est  ): 12.712
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0527 
       Octanol/air (Koa) model:  1.26 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.656 
       Mackay model           :  0.808 
       Octanol/air (Koa) model:  0.99 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  64.8239 E-12 cm3/molecule-sec
      Half-Life =     0.165 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.980 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.732 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.031E+005
      Log Koc:  5.482 

 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 = 4.659 (BCF = 4.556e+004)
       log Kow used: 7.11 (estimated)

 Volatilization from Water:
    Henry LC:  6.11E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.835E+004  hours   (764.4 days)
    Half-Life from Model Lake : 2.003E+005  hours   (8346 days)

 Removal In Wastewater Treatment:
    Total removal:              93.89  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.11  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       0.0317          3.96         1000       
   Water     1.48            1.44e+003    1000       
   Soil      32.7            2.88e+003    1000       
   Sediment  65.8            1.3e+004     0          
     Persistence Time: 4.82e+003 hr

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