ChemSpider 2D Image | Ethyl {[(2Z)-2-(2-furylmethylene)-3-oxo-2,3-dihydro-1-benzofuran-6-yl]oxy}acetate | C17H14O6

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

  • Molecular FormulaC17H14O6
  • Average mass314.289 Da
  • Monoisotopic mass314.079041 Da
  • ChemSpider ID4555927
  • 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 d'éthyle [French] [ACD/IUPAC Name]
Acetic acid, 2-[[(2Z)-2-(2-furanylmethylene)-2,3-dihydro-3-oxo-6-benzofuranyl]oxy]-, ethyl ester [ACD/Index Name]
Ethyl {[(2Z)-2-(2-furylmethylene)-3-oxo-2,3-dihydro-1-benzofuran-6-yl]oxy}acetate [ACD/IUPAC Name]
Ethyl-{[(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 ethyl ester
(Z)-ethyl 2-((2-(furan-2-ylmethylene)-3-oxo-2,3-dihydrobenzofuran-6-yl)oxy)acetate
620547-69-5 [RN]
c17h14o6
ethyl {[(2Z)-2-(furan-2-ylmethylidene)-3-oxo-2,3-dihydro-1-benzofuran-6-yl]oxy}acetate
ethyl 2-[[(2Z)-2-(furan-2-ylmethylidene)-3-oxo-1-benzofuran-6-yl]oxy]acetate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC05180224 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 475.7±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 73.9±3.0 kJ/mol
Flash Point: 241.5±28.7 °C
Index of Refraction: 1.608
Molar Refractivity: 80.8±0.3 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.87
ACD/LogD (pH 5.5): 2.93
ACD/BCF (pH 5.5): 100.01
ACD/KOC (pH 5.5): 940.24
ACD/LogD (pH 7.4): 2.93
ACD/BCF (pH 7.4): 100.01
ACD/KOC (pH 7.4): 940.24
Polar Surface Area: 75 Å2
Polarizability: 32.0±0.5 10-24cm3
Surface Tension: 54.7±3.0 dyne/cm
Molar Volume: 233.6±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) =  2.99

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  424.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  168.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.96E-008  (Modified Grain method)
    Subcooled liquid VP: 2.12E-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):  28.28
       log Kow used: 2.99 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.6186 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 :   3.38E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.018E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.99  (KowWin est)
  Log Kaw used:  -7.860  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.850
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0427
   Biowin2 (Non-Linear Model)     :   0.9987
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5061  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7553  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7838
   Biowin6 (MITI Non-Linear Model):   0.7320
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2984
 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):  0.000283 Pa (2.12E-006 mm Hg)
  Log Koa (Koawin est  ): 10.850
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0106 
       Octanol/air (Koa) model:  0.0174 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.277 
       Mackay model           :  0.459 
       Octanol/air (Koa) model:  0.582 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 233.8429 E-12 cm3/molecule-sec
      Half-Life =     0.046 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.549 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): 0.368 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  524.1
      Log Koc:  2.719 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.205E+000  L/mol-sec
  Kb Half-Life at pH 8:       1.908  days   
  Kb Half-Life at pH 7:      19.076  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.763 (BCF = 5.789)
       log Kow used: 2.99 (estimated)

 Volatilization from Water:
    Henry LC:  3.38E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.071E+006  hours   (1.28E+005 days)
    Half-Life from Model Lake :  3.35E+007  hours   (1.396E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               5.61  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.48  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       0.00348         0.773        1000       
   Water     13.5            900          1000       
   Soil      86.2            1.8e+003     1000       
   Sediment  0.301           8.1e+003     0          
     Persistence Time: 1.66e+003 hr




                    

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