ChemSpider 2D Image | (2Z)-2-(4-Ethylbenzylidene)-3-oxo-2,3-dihydro-1-benzofuran-6-yl 4-tert-butylbenzoate | C28H26O4

(2Z)-2-(4-Ethylbenzylidene)-3-oxo-2,3-dihydro-1-benzofuran-6-yl 4-tert-butylbenzoate

  • Molecular FormulaC28H26O4
  • Average mass426.504 Da
  • Monoisotopic mass426.183105 Da
  • ChemSpider ID1528802
  • Double-bond stereo - Double-bond stereo


More details:






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

(2Z)-2-(4-Ethylbenzyliden)-3-oxo-2,3-dihydro-1-benzofuran-6-yl-4-(2-methyl-2-propanyl)benzoat [German] [ACD/IUPAC Name]
(2Z)-2-(4-Ethylbenzylidene)-3-oxo-2,3-dihydro-1-benzofuran-6-yl 4-(2-methyl-2-propanyl)benzoate [ACD/IUPAC Name]
(2Z)-2-(4-Ethylbenzylidene)-3-oxo-2,3-dihydro-1-benzofuran-6-yl 4-tert-butylbenzoate
4-(2-Méthyl-2-propanyl)benzoate de (2Z)-2-(4-éthylbenzylidène)-3-oxo-2,3-dihydro-1-benzofuran-6-yle [French] [ACD/IUPAC Name]
Benzoic acid, 4-(1,1-dimethylethyl)-, (2Z)-2-[(4-ethylphenyl)methylene]-2,3-dihydro-3-oxo-6-benzofuranyl ester [ACD/Index Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 590.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 88.1±3.0 kJ/mol
Flash Point: 253.4±30.2 °C
Index of Refraction: 1.623
Molar Refractivity: 125.8±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 7.58
ACD/LogD (pH 5.5): 6.95
ACD/BCF (pH 5.5): 113331.18
ACD/KOC (pH 5.5): 144371.67
ACD/LogD (pH 7.4): 6.95
ACD/BCF (pH 7.4): 113331.18
ACD/KOC (pH 7.4): 144371.67
Polar Surface Area: 53 Å2
Polarizability: 49.9±0.5 10-24cm3
Surface Tension: 49.5±3.0 dyne/cm
Molar Volume: 356.8±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) =  7.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  539.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  231.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.62E-011  (Modified Grain method)
    Subcooled liquid VP: 2.67E-009 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):  0.0008112
       log Kow used: 7.51 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00018674 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters
       Vinyl/Allyl Ketones
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.30E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.121E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.51  (KowWin est)
  Log Kaw used:  -7.027  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.537
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7282
   Biowin2 (Non-Linear Model)     :   0.8430
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0293  (months      )
   Biowin4 (Primary Survey Model) :   3.2943  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2101
   Biowin6 (MITI Non-Linear Model):   0.0298
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1035
 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):  3.56E-007 Pa (2.67E-009 mm Hg)
  Log Koa (Koawin est  ): 14.537
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.43 
       Octanol/air (Koa) model:  84.5 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  60.7064 E-12 cm3/molecule-sec
      Half-Life =     0.176 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.114 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    10.500000 E-17 cm3/molecule-sec
      Half-Life =     0.109 Days (at 7E11 mol/cm3)
      Half-Life =      2.619 Hrs
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.367E+005
      Log Koc:  5.527 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.079E+000  L/mol-sec
  Kb Half-Life at pH 8:       7.432  days   
  Kb Half-Life at pH 7:      74.316  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.274 (BCF = 1880)
       log Kow used: 7.51 (estimated)

 Volatilization from Water:
    Henry LC:  2.3E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.257E+005  hours   (2.191E+004 days)
    Half-Life from Model Lake : 5.735E+006  hours   (2.39E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              93.98  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.20  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       0.0149          1.62         1000       
   Water     1.43            1.44e+003    1000       
   Soil      31              2.88e+003    1000       
   Sediment  67.6            1.3e+004     0          
     Persistence Time: 4.74e+003 hr




                    

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