ChemSpider 2D Image | Methyl {[(2Z)-3-oxo-2-(3,4,5-trimethoxybenzylidene)-2,3-dihydro-1-benzofuran-6-yl]oxy}acetate | C21H20O8

Methyl {[(2Z)-3-oxo-2-(3,4,5-trimethoxybenzylidene)-2,3-dihydro-1-benzofuran-6-yl]oxy}acetate

  • Molecular FormulaC21H20O8
  • Average mass400.379 Da
  • Monoisotopic mass400.115814 Da
  • ChemSpider ID1391115
  • Double-bond stereo - Double-bond stereo


More details:






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

{[(2Z)-3-Oxo-2-(3,4,5-triméthoxybenzylidène)-2,3-dihydro-1-benzofuran-6-yl]oxy}acétate de méthyle [French] [ACD/IUPAC Name]
Acetic acid, 2-[[(2Z)-2,3-dihydro-3-oxo-2-[(3,4,5-trimethoxyphenyl)methylene]-6-benzofuranyl]oxy]-, methyl ester [ACD/Index Name]
Methyl {[(2Z)-3-oxo-2-(3,4,5-trimethoxybenzylidene)-2,3-dihydro-1-benzofuran-6-yl]oxy}acetate [ACD/IUPAC Name]
Methyl-{[(2Z)-3-oxo-2-(3,4,5-trimethoxybenzyliden)-2,3-dihydro-1-benzofuran-6-yl]oxy}acetat [German] [ACD/IUPAC Name]
(Z)-methyl 2-((3-oxo-2-(3,4,5-trimethoxybenzylidene)-2,3-dihydrobenzofuran-6-yl)oxy)acetate
[3-Oxo-2-(3,4,5-trimethoxy-benzylidene)-2,3-dihydro-benzofuran-6-yloxy]-acetic acid methyl ester
859138-49-1 [RN]
C21H20O8
methyl 2-{3-oxo-2-[(3,4,5-trimethoxyphenyl)methylene]benzo[3,4-b]furan-6-yloxy}acetate

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

ZINC02107477 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 575.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 86.2±3.0 kJ/mol
Flash Point: 251.5±30.2 °C
Index of Refraction: 1.594
Molar Refractivity: 103.9±0.3 cm3
#H bond acceptors: 8
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 2.31
ACD/LogD (pH 5.5): 2.40
ACD/BCF (pH 5.5): 39.41
ACD/KOC (pH 5.5): 482.78
ACD/LogD (pH 7.4): 2.40
ACD/BCF (pH 7.4): 39.41
ACD/KOC (pH 7.4): 482.78
Polar Surface Area: 90 Å2
Polarizability: 41.2±0.5 10-24cm3
Surface Tension: 50.3±3.0 dyne/cm
Molar Volume: 306.4±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) =  2.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  503.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  214.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.12E-010  (Modified Grain method)
    Subcooled liquid VP: 2.2E-008 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):  16.93
       log Kow used: 2.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.31869 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 :   5.28E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.597E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.64  (KowWin est)
  Log Kaw used:  -11.666  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.306
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3975
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1415  (months      )
   Biowin4 (Primary Survey Model) :   3.8624  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.0569
   Biowin6 (MITI Non-Linear Model):   0.8804
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6632
 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):  2.93E-006 Pa (2.2E-008 mm Hg)
  Log Koa (Koawin est  ): 14.306
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.02 
       Octanol/air (Koa) model:  49.7 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.974 
       Mackay model           :  0.988 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 234.8876 E-12 cm3/molecule-sec
      Half-Life =     0.046 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.546 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    10.500000 E-17 cm3/molecule-sec
      Half-Life =     0.109 Days (at 7E11 mol/cm3)
      Half-Life =      2.619 Hrs
   Fraction sorbed to airborne particulates (phi): 0.981 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.674E+004
      Log Koc:  4.224 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.452E+000  L/mol-sec
  Kb Half-Life at pH 8:       1.802  days   
  Kb Half-Life at pH 7:      18.017  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.493 (BCF = 3.114)
       log Kow used: 2.64 (estimated)

 Volatilization from Water:
    Henry LC:  5.28E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.219E+010  hours   (9.245E+008 days)
    Half-Life from Model Lake : 2.421E+011  hours   (1.009E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               3.56  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.46  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       1.68e-005       0.771        1000       
   Water     13.2            1.44e+003    1000       
   Soil      86.7            2.88e+003    1000       
   Sediment  0.149           1.3e+004     0          
     Persistence Time: 2.47e+003 hr




                    

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