ChemSpider 2D Image | Methyl {[(2Z)-2-(2-furylmethylene)-3-oxo-2,3-dihydro-1-benzofuran-6-yl]oxy}acetate | C16H12O6

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

  • Molecular FormulaC16H12O6
  • Average mass300.263 Da
  • Monoisotopic mass300.063385 Da
  • ChemSpider ID4556049
  • Double-bond stereo - Double-bond stereo


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

{[(2Z)-2-(2-Furylméthylène)-3-oxo-2,3-dihydro-1-benzofuran-6-yl]oxy}acétate de méthyle [French] [ACD/IUPAC Name]
Acetic acid, 2-[[(2Z)-2-(2-furanylmethylene)-2,3-dihydro-3-oxo-6-benzofuranyl]oxy]-, methyl ester [ACD/Index Name]
Methyl {[(2Z)-2-(2-furylmethylene)-3-oxo-2,3-dihydro-1-benzofuran-6-yl]oxy}acetate [ACD/IUPAC Name]
Methyl-{[(2Z)-2-(2-furylmethylen)-3-oxo-2,3-dihydro-1-benzofuran-6-yl]oxy}acetat [German] [ACD/IUPAC Name]
(2-Furan-2-ylmethylene-3-oxo-2,3-dihydro-benzofuran-6-yloxy)-acetic acid methyl ester
(Z)-methyl 2-((2-(furan-2-ylmethylene)-3-oxo-2,3-dihydrobenzofuran-6-yl)oxy)acetate
2-[(2Z)-2-(2-furfurylidene)-3-keto-coumaran-6-yl]oxyacetic acid methyl ester
620547-45-7 [RN]
C16H12O6
methyl {[(2Z)-2-(furan-2-ylmethylidene)-3-oxo-2,3-dihydro-1-benzofuran-6-yl]oxy}acetate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC05156902 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 466.8±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 72.9±3.0 kJ/mol
Flash Point: 236.1±28.7 °C
Index of Refraction: 1.619
Molar Refractivity: 76.2±0.3 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.34
ACD/LogD (pH 5.5): 2.44
ACD/BCF (pH 5.5): 42.31
ACD/KOC (pH 5.5): 507.96
ACD/LogD (pH 7.4): 2.44
ACD/BCF (pH 7.4): 42.31
ACD/KOC (pH 7.4): 507.96
Polar Surface Area: 75 Å2
Polarizability: 30.2±0.5 10-24cm3
Surface Tension: 56.5±3.0 dyne/cm
Molar Volume: 217.1±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) =  2.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  412.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  161.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.64E-007  (Modified Grain method)
    Subcooled liquid VP: 4.08E-006 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):  89.77
       log Kow used: 2.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  25.065 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 :   2.54E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.218E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.50  (KowWin est)
  Log Kaw used:  -7.984  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.484
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0494
   Biowin2 (Non-Linear Model)     :   0.9990
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5371  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7755  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7761
   Biowin6 (MITI Non-Linear Model):   0.7272
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2724
 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):  0.000544 Pa (4.08E-006 mm Hg)
  Log Koa (Koawin est  ): 10.484
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00551 
       Octanol/air (Koa) model:  0.00748 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.166 
       Mackay model           :  0.306 
       Octanol/air (Koa) model:  0.374 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 232.3988 E-12 cm3/molecule-sec
      Half-Life =     0.046 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.552 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
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.236 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  284.1
      Log Koc:  2.454 

 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 = 0.384 (BCF = 2.424)
       log Kow used: 2.50 (estimated)

 Volatilization from Water:
    Henry LC:  2.54E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.994E+006  hours   (1.664E+005 days)
    Half-Life from Model Lake : 4.357E+007  hours   (1.816E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               3.10  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.99  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       0.00246         0.777        1000       
   Water     16.5            900          1000       
   Soil      83.4            1.8e+003     1000       
   Sediment  0.135           8.1e+003     0          
     Persistence Time: 1.57e+003 hr




                    

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