ChemSpider 2D Image | (2Z)-2-(1,3-Benzodioxol-5-ylmethylene)-7-methyl-3-oxo-2,3-dihydro-1-benzofuran-6-yl acetate | C19H14O6

(2Z)-2-(1,3-Benzodioxol-5-ylmethylene)-7-methyl-3-oxo-2,3-dihydro-1-benzofuran-6-yl acetate

  • Molecular FormulaC19H14O6
  • Average mass338.311 Da
  • Monoisotopic mass338.079041 Da
  • ChemSpider ID1413678

  • Double-bond stereo - Double-bond stereo

More details:

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

(2Z)-2-(1,3-Benzodioxol-5-ylmethylen)-7-methyl-3-oxo-2,3-dihydro-1-benzofuran-6-yl-acetat [German] [ACD/IUPAC Name]
(2Z)-2-(1,3-Benzodioxol-5-ylmethylene)-7-methyl-3-oxo-2,3-dihydro-1-benzofuran-6-yl acetate [ACD/IUPAC Name]
3(2H)-Benzofuranone, 6-(acetyloxy)-2-(1,3-benzodioxol-5-ylmethylene)-7-methyl-, (2Z)- [ACD/Index Name]
Acétate de (2Z)-2-(1,3-benzodioxol-5-ylméthylène)-7-méthyl-3-oxo-2,3-dihydro-1-benzofuran-6-yle [French] [ACD/IUPAC Name]
(2Z)-2-(1,3-benzodioxol-5-ylmethylidene)-7-methyl-3-oxo-2,3-dihydro-1-benzofuran-6-yl acetate
(2Z)-2-[(2H-1,3-benzodioxol-5-yl)methylidene]-7-methyl-3-oxo-2,3-dihydro-1-benzofuran-6-yl acetate
(Z)-2-(benzo[d][1,3]dioxol-5-ylmethylene)-7-methyl-3-oxo-2,3-dihydrobenzofuran-6-yl acetate
2-(2H-benzo[3,4-d]1,3-dioxolen-5-ylmethylene)-7-methyl-3-oxobenzo[3,4-b]furan-6-yl acetate
2-[(Z)-1-(1,3-benzodioxol-5-yl)methylidene]-7-methyl-3-oxo-1-benzofuran-6(3H)-yl acetate
859660-85-8 [RN]
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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: 537.0±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 81.4±3.0 kJ/mol
    Flash Point: 238.9±30.2 °C
    Index of Refraction: 1.663
    Molar Refractivity: 88.5±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.45
    ACD/LogD (pH 5.5): 3.03
    ACD/BCF (pH 5.5): 118.43
    ACD/KOC (pH 5.5): 1061.16
    ACD/LogD (pH 7.4): 3.03
    ACD/BCF (pH 7.4): 118.43
    ACD/KOC (pH 7.4): 1061.16
    Polar Surface Area: 71 Å2
    Polarizability: 35.1±0.5 10-24cm3
    Surface Tension: 60.2±3.0 dyne/cm
    Molar Volume: 238.9±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) =  2.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  462.78  (Adapted Stein & Brown method)
    Melting Pt (deg C):  195.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.83E-009  (Modified Grain method)
    Subcooled liquid VP: 2.36E-007 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):  74.68
       log Kow used: 2.33 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  53.767 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 :   1.10E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.283E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.33  (KowWin est)
  Log Kaw used:  -7.347  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.677
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2594
   Biowin2 (Non-Linear Model)     :   0.0995
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4189  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5555  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4681
   Biowin6 (MITI Non-Linear Model):   0.1261
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7768
 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):  3.15E-005 Pa (2.36E-007 mm Hg)
  Log Koa (Koawin est  ): 9.677
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0953 
       Octanol/air (Koa) model:  0.00117 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.775 
       Mackay model           :  0.884 
       Octanol/air (Koa) model:  0.0854 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 258.0964 E-12 cm3/molecule-sec
      Half-Life =     0.041 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.838 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     8.600000 E-17 cm3/molecule-sec
      Half-Life =     0.133 Days (at 7E11 mol/cm3)
      Half-Life =      3.198 Hrs
   Fraction sorbed to airborne particulates (phi): 0.83 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  11.8
      Log Koc:  1.072 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  7.135E+000  L/mol-sec
  Kb Half-Life at pH 8:       1.124  days   
  Kb Half-Life at pH 7:      11.243  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.253 (BCF = 1.793)
       log Kow used: 2.33 (estimated)

 Volatilization from Water:
    Henry LC:  1.1E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  9.79E+005  hours   (4.079E+004 days)
    Half-Life from Model Lake : 1.068E+007  hours   (4.45E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               2.70  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.60  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       0.0226          0.759        1000       
   Water     22              900          1000       
   Soil      77.9            1.8e+003     1000       
   Sediment  0.135           8.1e+003     0          
     Persistence Time: 1.11e+003 hr

    Click to predict properties on the Chemicalize site


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