ChemSpider 2D Image | (2Z)-2-(4-tert-Butylbenzylidene)-3-oxo-2,3-dihydro-1-benzofuran-6-yl (2E)-3-phenylacrylate | C28H24O4

(2Z)-2-(4-tert-Butylbenzylidene)-3-oxo-2,3-dihydro-1-benzofuran-6-yl (2E)-3-phenylacrylate

  • Molecular FormulaC28H24O4
  • Average mass424.488 Da
  • Monoisotopic mass424.167450 Da
  • ChemSpider ID5014168

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-3-Phénylacrylate de (2Z)-2-[4-(2-méthyl-2-propanyl)benzylidène]-3-oxo-2,3-dihydro-1-benzofuran-6-yle [French] [ACD/IUPAC Name]
(2Z)-2-(4-tert-Butylbenzylidene)-3-oxo-2,3-dihydro-1-benzofuran-6-yl (2E)-3-phenylacrylate
(2Z)-2-[4-(2-Methyl-2-propanyl)benzyliden]-3-oxo-2,3-dihydro-1-benzofuran-6-yl-(2E)-3-phenylacrylat [German] [ACD/IUPAC Name]
(2Z)-2-[4-(2-Methyl-2-propanyl)benzylidene]-3-oxo-2,3-dihydro-1-benzofuran-6-yl (2E)-3-phenylacrylate [ACD/IUPAC Name]
2-Propenoic acid, 3-phenyl-, (2Z)-2-[[4-(1,1-dimethylethyl)phenyl]methylene]-2,3-dihydro-3-oxo-6-benzofuranyl ester, (2E)- [ACD/Index Name]
(2Z)-2-(4-tert-butylbenzylidene)-3-oxo-2,3-dihydro-1-benzofuran-6-yl (2E)-3-phenylprop-2-enoate
[(2Z)-2-[(4-tert-butylphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] (E)-3-phenylprop-2-enoate
3-Phenyl-acrylic acid 2-(4-tert-butyl-benzylidene)-3-oxo-2,3-dihydro-benzofuran-6-yl ester
622790-84-5 [RN]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 603.0±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 89.7±3.0 kJ/mol
    Flash Point: 259.2±31.5 °C
    Index of Refraction: 1.651
    Molar Refractivity: 126.8±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 7.07
    ACD/LogD (pH 5.5): 5.69
    ACD/BCF (pH 5.5): 12479.39
    ACD/KOC (pH 5.5): 29760.71
    ACD/LogD (pH 7.4): 5.69
    ACD/BCF (pH 7.4): 12479.39
    ACD/KOC (pH 7.4): 29760.71
    Polar Surface Area: 53 Å2
    Polarizability: 50.2±0.5 10-24cm3
    Surface Tension: 52.9±3.0 dyne/cm
    Molar Volume: 347.0±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) =  7.00

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  543.34  (Adapted Stein & Brown method)
    Melting Pt (deg C):  232.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.25E-011  (Modified Grain method)
    Subcooled liquid VP: 2.16E-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):  0.002275
       log Kow used: 7.00 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00030028 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.88E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.069E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.00  (KowWin est)
  Log Kaw used:  -8.114  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.114
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8025
   Biowin2 (Non-Linear Model)     :   0.9494
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1306  (months      )
   Biowin4 (Primary Survey Model) :   3.3706  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2920
   Biowin6 (MITI Non-Linear Model):   0.0414
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9264
 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):  2.88E-007 Pa (2.16E-009 mm Hg)
  Log Koa (Koawin est  ): 15.114
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  10.4 
       Octanol/air (Koa) model:  319 
   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 =  76.7458 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  79.4058 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.672 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.616 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    11.550000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    12.600000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     2.381 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     2.183 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   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    :  3.586E+005
      Log Koc:  5.555 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.690E-001  L/mol-sec
  Kb Half-Life at pH 8:      11.992  days   
  Kb Half-Life at pH 7:     119.917  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.849 (BCF = 7058)
       log Kow used: 7.00 (estimated)

 Volatilization from Water:
    Henry LC:  1.88E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.416E+006  hours   (2.674E+005 days)
    Half-Life from Model Lake :     7E+007  hours   (2.917E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              93.84  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.07  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       0.0127          1.39         1000       
   Water     1.55            1.44e+003    1000       
   Soil      31.9            2.88e+003    1000       
   Sediment  66.5            1.3e+004     0          
     Persistence Time: 4.69e+003 hr

    Click to predict properties on the Chemicalize site


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