ChemSpider 2D Image | 2-(2-Furylmethylene)-3-oxo-2,3-dihydro-1-benzofuran-6-yl 2-furoate | C18H10O6

2-(2-Furylmethylene)-3-oxo-2,3-dihydro-1-benzofuran-6-yl 2-furoate

  • Molecular FormulaC18H10O6
  • Average mass322.268 Da
  • Monoisotopic mass322.047729 Da
  • ChemSpider ID2888033

More details:

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

2-(2-Furylmethylen)-3-oxo-2,3-dihydro-1-benzofuran-6-yl-2-furoat [German] [ACD/IUPAC Name]
2-(2-Furylmethylene)-3-oxo-2,3-dihydro-1-benzofuran-6-yl 2-furoate [ACD/IUPAC Name]
2-Furancarboxylic acid, 2-(2-furanylmethylene)-2,3-dihydro-3-oxo-6-benzofuranyl ester [ACD/Index Name]
2-Furoate de 2-(2-furylméthylène)-3-oxo-2,3-dihydro-1-benzofuran-6-yle [French] [ACD/IUPAC Name]
(2Z)-2-[(furan-2-yl)methylidene]-3-oxo-2,3-dihydro-1-benzofuran-6-yl furan-2-carboxylate
622360-67-2 [RN]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.4±0.1 g/cm3
Boiling Point: 498.6±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 76.7±3.0 kJ/mol
Flash Point: 255.3±28.7 °C
Index of Refraction: 1.662
Molar Refractivity: 82.4±0.3 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.31
ACD/LogD (pH 5.5): 3.43
ACD/BCF (pH 5.5): 240.35
ACD/KOC (pH 5.5): 1761.24
ACD/LogD (pH 7.4): 3.43
ACD/BCF (pH 7.4): 240.35
ACD/KOC (pH 7.4): 1761.24
Polar Surface Area: 79 Å2
Polarizability: 32.7±0.5 10-24cm3
Surface Tension: 61.4±3.0 dyne/cm
Molar Volume: 222.9±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) =  3.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  441.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  185.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.7E-008  (Modified Grain method)
    Subcooled liquid VP: 8.01E-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):  22.49
       log Kow used: 3.05 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10.818 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 :   6.06E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.205E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.05  (KowWin est)
  Log Kaw used:  -7.606  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.656
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9070
   Biowin2 (Non-Linear Model)     :   0.9867
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5466  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6666  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4902
   Biowin6 (MITI Non-Linear Model):   0.2562
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1383
 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):  0.000107 Pa (8.01E-007 mm Hg)
  Log Koa (Koawin est  ): 10.656
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0281 
       Octanol/air (Koa) model:  0.0111 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.504 
       Mackay model           :  0.692 
       Octanol/air (Koa) model:  0.471 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 125.6279 E-12 cm3/molecule-sec
      Half-Life =     0.085 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.022 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): 0.598 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4433
      Log Koc:  3.647 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  5.843E+000  L/mol-sec
  Kb Half-Life at pH 8:       1.373  days   
  Kb Half-Life at pH 7:      13.730  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.810 (BCF = 6.454)
       log Kow used: 3.05 (estimated)

 Volatilization from Water:
    Henry LC:  6.06E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.734E+006  hours   (7.227E+004 days)
    Half-Life from Model Lake : 1.892E+007  hours   (7.884E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               6.14  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.01  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       0.00903         1.15         1000       
   Water     13.8            900          1000       
   Soil      85.8            1.8e+003     1000       
   Sediment  0.352           8.1e+003     0          
     Persistence Time: 1.59e+003 hr

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