ChemSpider 2D Image | ethyl 2-tert-butyl-5-[(cyclohexylcarbonyl)oxy]-1-benzofuran-3-carboxylate | C22H28O5

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

  • Molecular FormulaC22H28O5
  • Average mass372.455 Da
  • Monoisotopic mass372.193665 Da
  • ChemSpider ID1251648

More details:

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

3-Benzofurancarboxylic acid, 5-[(cyclohexylcarbonyl)oxy]-2-(1,1-dimethylethyl)-, ethyl ester [ACD/Index Name]
5-[(Cyclohexylcarbonyl)oxy]-2-(2-méthyl-2-propanyl)-1-benzofurane-3-carboxylate d'éthyle [French] [ACD/IUPAC Name]
ethyl 2-tert-butyl-5-[(cyclohexylcarbonyl)oxy]-1-benzofuran-3-carboxylate
Ethyl 5-[(cyclohexylcarbonyl)oxy]-2-(2-methyl-2-propanyl)-1-benzofuran-3-carboxylate [ACD/IUPAC Name]
Ethyl-5-[(cyclohexylcarbonyl)oxy]-2-(2-methyl-2-propanyl)-1-benzofuran-3-carboxylat [German] [ACD/IUPAC Name]
2-(tert-butyl)-3-(ethoxycarbonyl)benzo[b]furan-5-yl cyclohexanecarboxylate
ethyl 2-tert-butyl-5-(cyclohexanecarbonyloxy)-1-benzofuran-3-carboxylate

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

ZINC01448005 [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: 486.3±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.2±3.0 kJ/mol
Flash Point: 247.9±28.7 °C
Index of Refraction: 1.544
Molar Refractivity: 103.4±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 6.26
ACD/LogD (pH 5.5): 6.02
ACD/BCF (pH 5.5): 22071.07
ACD/KOC (pH 5.5): 44760.47
ACD/LogD (pH 7.4): 6.02
ACD/BCF (pH 7.4): 22071.07
ACD/KOC (pH 7.4): 44760.47
Polar Surface Area: 66 Å2
Polarizability: 41.0±0.5 10-24cm3
Surface Tension: 42.6±3.0 dyne/cm
Molar Volume: 327.6±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) =  6.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  428.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  145.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.75E-008  (Modified Grain method)
    Subcooled liquid VP: 1.64E-006 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):  0.009643
       log Kow used: 6.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.14924 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.54E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.955E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.64  (KowWin est)
  Log Kaw used:  -4.984  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.624
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7347
   Biowin2 (Non-Linear Model)     :   0.9846
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4444  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6148  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5459
   Biowin6 (MITI Non-Linear Model):   0.2660
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2936
 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):  0.000219 Pa (1.64E-006 mm Hg)
  Log Koa (Koawin est  ): 11.624
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0137 
       Octanol/air (Koa) model:  0.103 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.331 
       Mackay model           :  0.523 
       Octanol/air (Koa) model:  0.892 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  24.4045 E-12 cm3/molecule-sec
      Half-Life =     0.438 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.259 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.427 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.543E+004
      Log Koc:  4.816 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.614E-001  L/mol-sec
  Kb Half-Life at pH 8:      49.691  days   
  Kb Half-Life at pH 7:       1.360  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 4.413 (BCF = 2.591e+004)
       log Kow used: 6.64 (estimated)

 Volatilization from Water:
    Henry LC:  2.54E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       4451  hours   (185.4 days)
    Half-Life from Model Lake : 4.871E+004  hours   (2030 days)

 Removal In Wastewater Treatment:
    Total removal:              93.60  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.82  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       0.115           10.5         1000       
   Water     2.36            900          1000       
   Soil      32.8            1.8e+003     1000       
   Sediment  64.8            8.1e+003     0          
     Persistence Time: 3.09e+003 hr

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