6-(4-Ethoxyphenyl)-1,3-dimethyl-4-oxo-4H-cyclohepta[c]furan-8-yl (2E)-3-phenylacrylate

Molecular FormulaC₂₈H₂₄O₅
Average mass440.487 Da
Monoisotopic mass440.162384 Da
ChemSpider ID1387696

- Double-bond stereo

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Names and Synonyms

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

(2E)-3-Phénylacrylate de 6-(4-éthoxyphényl)-1,3-diméthyl-4-oxo-4H-cyclohepta[c]furan-8-yle [French] [ACD/IUPAC Name]

2-Propenoic acid, 3-phenyl-, 6-(4-ethoxyphenyl)-1,3-dimethyl-4-oxo-4H-cyclohepta[c]furan-8-yl ester, (2E)- [ACD/Index Name]

6-(4-Ethoxyphenyl)-1,3-dimethyl-4-oxo-4H-cyclohepta[c]furan-8-yl (2E)-3-phenylacrylate [ACD/IUPAC Name]

6-(4-Ethoxyphenyl)-1,3-dimethyl-4-oxo-4H-cyclohepta[c]furan-8-yl-(2E)-3-phenylacrylat [German] [ACD/IUPAC Name]

[6-(4-ethoxyphenyl)-1,3-dimethyl-8-oxocyclohepta[c]furan-4-yl] (E)-3-phenylprop-2-enoate

3-Phenyl-acrylic acid 6-(4-ethoxy-phenyl)-1,3-dimethyl-8-oxo-8H-cyclohepta[c]furan-4-yl ester

6-(4-ethoxyphenyl)-1,3-dimethyl-4-oxo-4H-cyclohepta[c]furan-8-yl (2E)-3-phenylprop-2-enoate

6-(4-ethoxyphenyl)-1,3-dimethyl-4-oxo-4H-cyclohepta[c]furan-8-yl cinnamate

780778-08-7 [RN]

Experimental data
Predicted - ACD/Labs
Predicted - EPISuite
Predicted - ChemAxon
Predicted - Mcule

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

Density:	1.3±0.1 g/cm³
Boiling Point:	662.4±55.0 °C at 760 mmHg
Vapour Pressure:	0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization:	97.4±3.0 kJ/mol
Flash Point:	354.4±31.5 °C
Index of Refraction:	1.629
Molar Refractivity:	125.1±0.4 cm³
#H bond acceptors:	5
#H bond donors:	0
#Freely Rotating Bonds:	7
#Rule of 5 Violations:	1

ACD/LogP:	6.98
ACD/LogD (pH 5.5):	5.68
ACD/BCF (pH 5.5):	12206.36
ACD/KOC (pH 5.5):	29293.20
ACD/LogD (pH 7.4):	5.68
ACD/BCF (pH 7.4):	12206.36
ACD/KOC (pH 7.4):	29293.20
Polar Surface Area:	66 Å²
Polarizability:	49.6±0.5 10^-24cm³
Surface Tension:	54.6±5.0 dyne/cm
Molar Volume:	352.1±5.0 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) =  7.36

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  556.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  239.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.68E-012  (Modified Grain method)
    Subcooled liquid VP: 9.66E-010 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):  0.0008887
       log Kow used: 7.36 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00043564 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.53E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.052E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.36  (KowWin est)
  Log Kaw used:  -9.985  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.345
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0882
   Biowin2 (Non-Linear Model)     :   0.9962
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1576  (months      )
   Biowin4 (Primary Survey Model) :   3.3639  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2898
   Biowin6 (MITI Non-Linear Model):   0.0346
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9378
 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):  1.29E-007 Pa (9.66E-010 mm Hg)
  Log Koa (Koawin est  ): 17.345
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  23.3 
       Octanol/air (Koa) model:  5.43E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 317.1854 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 319.8454 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =   24.280 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =   24.078 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   117.690002 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =   118.739998 E-17 cm3/molecule-sec [Trans-]
      Half-Life =    14.022 Min (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =    13.898 Min (at 7E11 mol/cm3) [Trans-isomer]
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.093E+005
      Log Koc:  5.908 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.470E-002  L/mol-sec
  Kb Half-Life at pH 8:       1.494  years  
  Kb Half-Life at pH 7:      14.945  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.479 (BCF = 3010)
       log Kow used: 7.36 (estimated)

 Volatilization from Water:
    Henry LC:  2.53E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.857E+008  hours   (2.024E+007 days)
    Half-Life from Model Lake : 5.299E+009  hours   (2.208E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              93.95  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.17  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       0.00152         0.181        1000       
   Water     1.43            1.44e+003    1000       
   Soil      32.4            2.88e+003    1000       
   Sediment  66.2            1.3e+004     0          
     Persistence Time: 4.86e+003 hr

Click to predict properties on the Chemicalize site

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6-(4-Ethoxyphenyl)-1,3-dimethyl-4-oxo-4H-cyclohepta[c]furan-8-yl (2E)-3-phenylacrylate

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