ChemSpider 2D Image | Methyl {[(2Z)-2-(2H-chromen-3-ylmethylene)-3-oxo-2,3-dihydro-1-benzofuran-6-yl]oxy}acetate | C21H16O6

Methyl {[(2Z)-2-(2H-chromen-3-ylmethylene)-3-oxo-2,3-dihydro-1-benzofuran-6-yl]oxy}acetate

  • Molecular FormulaC21H16O6
  • Average mass364.348 Da
  • Monoisotopic mass364.094696 Da
  • ChemSpider ID1401187
  • Double-bond stereo - Double-bond stereo


More details:






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

{[(2Z)-2-(2H-Chromén-3-ylméthylène)-3-oxo-2,3-dihydro-1-benzofuran-6-yl]oxy}acétate de méthyle [French] [ACD/IUPAC Name]
Acetic acid, 2-[[(2Z)-2-(2H-1-benzopyran-3-ylmethylene)-2,3-dihydro-3-oxo-6-benzofuranyl]oxy]-, methyl ester [ACD/Index Name]
Methyl {[(2Z)-2-(2H-chromen-3-ylmethylene)-3-oxo-2,3-dihydro-1-benzofuran-6-yl]oxy}acetate [ACD/IUPAC Name]
Methyl-{[(2Z)-2-(2H-chromen-3-ylmethylen)-3-oxo-2,3-dihydro-1-benzofuran-6-yl]oxy}acetat [German] [ACD/IUPAC Name]
(Z)-methyl 2-((2-((2H-chromen-3-yl)methylene)-3-oxo-2,3-dihydrobenzofuran-6-yl)oxy)acetate
[2-(2H-Chromen-3-ylmethylene)-3-oxo-2,3-dihydro-benzofuran-6-yloxy]-acetic acid methyl ester
859132-04-0 [RN]
c21h16o6
methyl {[(2Z)-2-(2H-chromen-3-ylmethylidene)-3-oxo-2,3-dihydro-1-benzofuran-6-yl]oxy}acetate
methyl 2-[[(2Z)-2-(2H-chromen-3-ylmethylidene)-3-oxo-1-benzofuran-6-yl]oxy]acetate
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point: 570.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 85.5±3.0 kJ/mol
Flash Point: 251.4±30.2 °C
Index of Refraction: 1.675
Molar Refractivity: 97.1±0.3 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.76
ACD/LogD (pH 5.5): 2.95
ACD/BCF (pH 5.5): 102.12
ACD/KOC (pH 5.5): 954.43
ACD/LogD (pH 7.4): 2.95
ACD/BCF (pH 7.4): 102.12
ACD/KOC (pH 7.4): 954.43
Polar Surface Area: 71 Å2
Polarizability: 38.5±0.5 10-24cm3
Surface Tension: 64.8±3.0 dyne/cm
Molar Volume: 258.4±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) =  3.92

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  489.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  207.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.92E-010  (Modified Grain method)
    Subcooled liquid VP: 5.11E-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):  2.27
       log Kow used: 3.92 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.23901 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 :   9.91E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.250E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.92  (KowWin est)
  Log Kaw used:  -9.392  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.312
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1508
   Biowin2 (Non-Linear Model)     :   0.9997
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3374  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7602  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8148
   Biowin6 (MITI Non-Linear Model):   0.6981
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1614
 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):  6.81E-006 Pa (5.11E-008 mm Hg)
  Log Koa (Koawin est  ): 13.312
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.44 
       Octanol/air (Koa) model:  5.04 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.941 
       Mackay model           :  0.972 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 298.6812 E-12 cm3/molecule-sec
      Half-Life =     0.036 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.784 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): 0.957 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5819
      Log Koc:  3.765 

 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 = 1.480 (BCF = 30.17)
       log Kow used: 3.92 (estimated)

 Volatilization from Water:
    Henry LC:  9.91E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.128E+008  hours   (4.699E+006 days)
    Half-Life from Model Lake :  1.23E+009  hours   (5.126E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              26.55  percent
    Total biodegradation:        0.29  percent
    Total sludge adsorption:    26.26  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       0.00118         0.0791       1000       
   Water     13.2            900          1000       
   Soil      84.3            1.8e+003     1000       
   Sediment  2.57            8.1e+003     0          
     Persistence Time: 1.51e+003 hr




                    

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