3-(2,3-Dihydro-1,4-benzodioxin-6-yl)-6-ethyl-7-{[(2E)-3-phenyl-2-propen-1-yl]oxy}-4H-chromen-4-one

Molecular FormulaC₂₈H₂₄O₅
Average mass440.487 Da
Monoisotopic mass440.162384 Da
ChemSpider ID1291271

- Double-bond stereo

More details:

Names and Synonyms

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

3-(2,3-Dihydro-1,4-benzodioxin-6-yl)-6-ethyl-7-{[(2E)-3-phenyl-2-propen-1-yl]oxy}-4H-chromen-4-on [German] [ACD/IUPAC Name]

3-(2,3-Dihydro-1,4-benzodioxin-6-yl)-6-ethyl-7-{[(2E)-3-phenyl-2-propen-1-yl]oxy}-4H-chromen-4-one [ACD/IUPAC Name]

3-(2,3-Dihydro-1,4-benzodioxin-6-yl)-6-éthyl-7-{[(2E)-3-phényl-2-propén-1-yl]oxy}-4H-chromén-4-one [French] [ACD/IUPAC Name]

3-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-ethyl-7-{[(2E)-3-phenylprop-2-en-1-yl]oxy}-4H-chromen-4-one

4H-1-Benzopyran-4-one, 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-ethyl-7-[[(2E)-3-phenyl-2-propen-1-yl]oxy]- [ACD/Index Name]

3-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-ethyl-7-[(E)-3-phenylprop-2-enoxy]chromen-4-one

3-(2,3-Dihydro-benzo[1,4]dioxin-6-yl)-6-ethyl-7-(3-phenyl-allyloxy)-chromen-4-one

610760-13-9 [RN]

7-((2E)-3-phenylprop-2-enyloxy)-3-(2H,3H-benzo[3,4-e]1,4-dioxan-6-yl)-6-ethylchromen-4-one

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:	649.9±55.0 °C at 760 mmHg
Vapour Pressure:	0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization:	95.8±3.0 kJ/mol
Flash Point:	279.3±31.5 °C
Index of Refraction:	1.643
Molar Refractivity:	126.7±0.3 cm³
#H bond acceptors:	5
#H bond donors:	0
#Freely Rotating Bonds:	6
#Rule of 5 Violations:	1

ACD/LogP:	6.53
ACD/LogD (pH 5.5):	5.67
ACD/BCF (pH 5.5):	12021.11
ACD/KOC (pH 5.5):	28974.29
ACD/LogD (pH 7.4):	5.67
ACD/BCF (pH 7.4):	12021.11
ACD/KOC (pH 7.4):	28974.29
Polar Surface Area:	54 Å²
Polarizability:	50.2±0.5 10^-24cm³
Surface Tension:	52.3±3.0 dyne/cm
Molar Volume:	350.4±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) =  5.77

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  572.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  246.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.53E-012  (Modified Grain method)
    Subcooled liquid VP: 3.87E-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):  0.02033
       log Kow used: 5.77 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.015165 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.58E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.362E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.77  (KowWin est)
  Log Kaw used:  -9.190  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.960
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2965
   Biowin2 (Non-Linear Model)     :   0.0245
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0168  (months      )
   Biowin4 (Primary Survey Model) :   3.2611  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0410
   Biowin6 (MITI Non-Linear Model):   0.0060
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0206
 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):  5.16E-008 Pa (3.87E-010 mm Hg)
  Log Koa (Koawin est  ): 14.960
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  58.1 
       Octanol/air (Koa) model:  224 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 536.5610 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 544.1610 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =   14.353 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =   14.152 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    12.885000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    19.709999 E-17 cm3/molecule-sec [Trans-]
      Half-Life =   128.074 Min (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =    83.726 Min (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9347
      Log Koc:  3.971 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.901 (BCF = 795.3)
       log Kow used: 5.77 (estimated)

 Volatilization from Water:
    Henry LC:  1.58E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.777E+007  hours   (3.241E+006 days)
    Half-Life from Model Lake : 8.484E+008  hours   (3.535E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              90.87  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    90.11  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       0.00525         0.391        1000       
   Water     3.91            1.44e+003    1000       
   Soil      41.8            2.88e+003    1000       
   Sediment  54.3            1.3e+004     0          
     Persistence Time: 3.43e+003 hr

Click to predict properties on the Chemicalize site

Patents	Personal Collections
Publication or Magazine Article	Web-based Article (blog or commentary)
Available Chemicals Databases	Biological Properties
Chemical Reactions	Chemical Safety Data
Drugs or Compounds in Development	Imaging Agents
Information Aggregators	Journal Publishers via MeSH
Ligand/binding/crystal Structure Databases	Metabolic Pathways
Molecular Libraries Screening Center Network	Natural Products
NIH Substance Repository	Physical Properties (including SAR/QSAR databases)
Protein 3D Structures	Spectroscopy Databases
Substance Vendors	Theoretical Properties
Toxicology/Environmental Databases	Virtual Library

3-(2,3-Dihydro-1,4-benzodioxin-6-yl)-6-ethyl-7-{[(2E)-3-phenyl-2-propen-1-yl]oxy}-4H-chromen-4-one

More details:

Search ChemSpider:

Search Google: