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ChemSpider 2D Image | 2-Methoxyethyl 5-[(4-tert-butylbenzoyl)oxy]-2-methyl-1-benzofuran-3-carboxylate | C24H26O6

2-Methoxyethyl 5-[(4-tert-butylbenzoyl)oxy]-2-methyl-1-benzofuran-3-carboxylate

  • Molecular FormulaC24H26O6
  • Average mass410.460 Da
  • Monoisotopic mass410.172943 Da
  • ChemSpider ID1523852

More details:






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

2-Methoxyethyl 2-methyl-5-{[4-(2-methyl-2-propanyl)benzoyl]oxy}-1-benzofuran-3-carboxylate [ACD/IUPAC Name]
2-Methoxyethyl 5-[(4-tert-butylbenzoyl)oxy]-2-methyl-1-benzofuran-3-carboxylate
2-Methoxyethyl-2-methyl-5-{[4-(2-methyl-2-propanyl)benzoyl]oxy}-1-benzofuran-3-carboxylat [German] [ACD/IUPAC Name]
2-Méthyl-5-{[4-(2-méthyl-2-propanyl)benzoyl]oxy}-1-benzofurane-3-carboxylate de 2-méthoxyéthyle [French] [ACD/IUPAC Name]
3-Benzofurancarboxylic acid, 5-[[4-(1,1-dimethylethyl)benzoyl]oxy]-2-methyl-, 2-methoxyethyl ester [ACD/Index Name]
2-methoxyethyl 5-((4-(tert-butyl)benzoyl)oxy)-2-methylbenzofuran-3-carboxylate
2-methoxyethyl 5-(4-tert-butylbenzoyl)oxy-2-methyl-1-benzofuran-3-carboxylate
2-methoxyethyl 5-{[(4-tert-butylphenyl)carbonyl]oxy}-2-methyl-1-benzofuran-3-carboxylate
3-[(2-methoxyethyl)oxycarbonyl]-2-methylbenzo[b]furan-5-yl 4-(tert-butyl)benzoate
5-(4-tert-Butyl-benzoyloxy)-2-methyl-benzofuran-3-carboxylic acid 2-methoxy-ethyl ester
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC02415760 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 510.2±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.1±3.0 kJ/mol
Flash Point: 262.4±30.1 °C
Index of Refraction: 1.565
Molar Refractivity: 114.0±0.3 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 5.75
ACD/LogD (pH 5.5): 5.50
ACD/BCF (pH 5.5): 8915.40
ACD/KOC (pH 5.5): 23393.79
ACD/LogD (pH 7.4): 5.50
ACD/BCF (pH 7.4): 8915.40
ACD/KOC (pH 7.4): 23393.79
Polar Surface Area: 75 Å2
Polarizability: 45.2±0.5 10-24cm3
Surface Tension: 42.2±3.0 dyne/cm
Molar Volume: 350.0±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) =  5.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  473.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  185.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.68E-009  (Modified Grain method)
    Subcooled liquid VP: 1.28E-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):  0.04282
       log Kow used: 5.61 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.32852 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.57E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.380E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.61  (KowWin est)
  Log Kaw used:  -7.836  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.446
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4239
   Biowin2 (Non-Linear Model)     :   0.6821
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2769  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4817  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4470
   Biowin6 (MITI Non-Linear Model):   0.1135
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7178
 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):  1.71E-005 Pa (1.28E-007 mm Hg)
  Log Koa (Koawin est  ): 13.446
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.176 
       Octanol/air (Koa) model:  6.85 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.864 
       Mackay model           :  0.934 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  29.9271 E-12 cm3/molecule-sec
      Half-Life =     0.357 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.289 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.899 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.961E+004
      Log Koc:  4.293 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.798E-001  L/mol-sec
  Kb Half-Life at pH 8:      28.670  days   
  Kb Half-Life at pH 7:     286.701  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.618 (BCF = 4153)
       log Kow used: 5.61 (estimated)

 Volatilization from Water:
    Henry LC:  3.57E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.323E+006  hours   (1.384E+005 days)
    Half-Life from Model Lake : 3.625E+007  hours   (1.51E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              89.52  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    88.77  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       0.0144          8.58         1000       
   Water     5               900          1000       
   Soil      55.8            1.8e+003     1000       
   Sediment  39.2            8.1e+003     0          
     Persistence Time: 2.8e+003 hr




                    

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