ChemSpider 2D Image | (2Z)-2-(2H-Chromen-3-ylmethylene)-6-[2-(3,4-dimethoxyphenyl)-2-oxoethoxy]-1-benzofuran-3(2H)-one | C28H22O7

(2Z)-2-(2H-Chromen-3-ylmethylene)-6-[2-(3,4-dimethoxyphenyl)-2-oxoethoxy]-1-benzofuran-3(2H)-one

  • Molecular FormulaC28H22O7
  • Average mass470.470 Da
  • Monoisotopic mass470.136566 Da
  • ChemSpider ID1405565

  • Double-bond stereo - Double-bond stereo

More details:

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

(2Z)-2-(2H-Chromen-3-ylmethylen)-6-[2-(3,4-dimethoxyphenyl)-2-oxoethoxy]-1-benzofuran-3(2H)-on [German] [ACD/IUPAC Name]
(2Z)-2-(2H-Chromen-3-ylmethylene)-6-[2-(3,4-dimethoxyphenyl)-2-oxoethoxy]-1-benzofuran-3(2H)-one [ACD/IUPAC Name]
(2Z)-2-(2H-Chromén-3-ylméthylène)-6-[2-(3,4-diméthoxyphényl)-2-oxoéthoxy]-1-benzofuran-3(2H)-one [French] [ACD/IUPAC Name]
3(2H)-Benzofuranone, 2-(2H-1-benzopyran-3-ylmethylene)-6-[2-(3,4-dimethoxyphenyl)-2-oxoethoxy]-, (2Z)- [ACD/Index Name]
(2Z)-2-(2H-chromen-3-ylmethylidene)-6-[2-(3,4-dimethoxyphenyl)-2-oxoethoxy]-1-benzofuran-3-one
(2Z)-2-[(2H-chromen-3-yl)methylidene]-6-[2-(3,4-dimethoxyphenyl)-2-oxoethoxy]-2,3-dihydro-1-benzofuran-3-one
(Z)-2-((2H-chromen-3-yl)methylene)-6-(2-(3,4-dimethoxyphenyl)-2-oxoethoxy)benzofuran-3(2H)-one
2-(2H-Chromen-3-ylmethylene)-6-[2-(3,4-dimethoxyphenyl)-2-oxoethoxy]-1-benzofuran-3(2H)-one [ACD/IUPAC Name]
6-[2-(3,4-dimethoxyphenyl)-2-oxoethoxy]-2-(2H-chromen-3-ylmethylene)benzo[b]fu ran-3-one
6-[2-(3,4-dimethoxyphenyl)-2-oxoethoxy]-2-(2H-chromen-3-ylmethylene)benzo[b]furan-3-one
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.4±0.1 g/cm3
    Boiling Point: 706.0±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.2 mmHg at 25°C
    Enthalpy of Vaporization: 103.3±3.0 kJ/mol
    Flash Point: 301.9±32.9 °C
    Index of Refraction: 1.669
    Molar Refractivity: 129.1±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 0
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 4.72
    ACD/LogD (pH 5.5): 4.07
    ACD/BCF (pH 5.5): 728.05
    ACD/KOC (pH 5.5): 3893.46
    ACD/LogD (pH 7.4): 4.07
    ACD/BCF (pH 7.4): 728.05
    ACD/KOC (pH 7.4): 3893.46
    Polar Surface Area: 80 Å2
    Polarizability: 51.2±0.5 10-24cm3
    Surface Tension: 60.3±3.0 dyne/cm
    Molar Volume: 345.8±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) =  4.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  605.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  261.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.34E-013  (Modified Grain method)
    Subcooled liquid VP: 5.24E-011 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):  0.07709
       log Kow used: 4.87 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0022976 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 :   1.94E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.076E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.87  (KowWin est)
  Log Kaw used:  -13.101  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.971
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1968
   Biowin2 (Non-Linear Model)     :   0.9987
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8239  (months      )
   Biowin4 (Primary Survey Model) :   3.5101  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6886
   Biowin6 (MITI Non-Linear Model):   0.3073
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4121
 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):  6.99E-009 Pa (5.24E-011 mm Hg)
  Log Koa (Koawin est  ): 17.971
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  429 
       Octanol/air (Koa) model:  2.3E+005 
   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 = 302.6296 E-12 cm3/molecule-sec
      Half-Life =     0.035 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.447 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   315.900024 E-17 cm3/molecule-sec
      Half-Life =     0.004 Days (at 7E11 mol/cm3)
      Half-Life =      5.224 Min
   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    :  8.085E+005
      Log Koc:  5.908 

 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 = 2.208 (BCF = 161.3)
       log Kow used: 4.87 (estimated)

 Volatilization from Water:
    Henry LC:  1.94E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.546E+011  hours   (2.728E+010 days)
    Half-Life from Model Lake : 7.141E+012  hours   (2.976E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              73.16  percent
    Total biodegradation:        0.65  percent
    Total sludge adsorption:    72.52  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       0.000212        0.079        1000       
   Water     7.01            1.44e+003    1000       
   Soil      76.9            2.88e+003    1000       
   Sediment  16.1            1.3e+004     0          
     Persistence Time: 3.13e+003 hr

    Click to predict properties on the Chemicalize site


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