ChemSpider 2D Image | (2Z)-2-(2-Furylmethylene)-3-oxo-2,3-dihydro-1-benzofuran-6-yl acetate | C15H10O5

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

  • Molecular FormulaC15H10O5
  • Average mass270.237 Da
  • Monoisotopic mass270.052826 Da
  • ChemSpider ID1517871
  • Double-bond stereo - Double-bond stereo


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

(2Z)-2-(2-Furylmethylen)-3-oxo-2,3-dihydro-1-benzofuran-6-yl-acetat [German] [ACD/IUPAC Name]
(2Z)-2-(2-Furylmethylene)-3-oxo-2,3-dihydro-1-benzofuran-6-yl acetate [ACD/IUPAC Name]
3(2H)-Benzofuranone, 6-(acetyloxy)-2-(2-furanylmethylene)-, (2Z)- [ACD/Index Name]
Acétate de (2Z)-2-(2-furylméthylène)-3-oxo-2,3-dihydro-1-benzofuran-6-yle [French] [ACD/IUPAC Name]
(2Z)-2-(furan-2-ylmethylidene)-3-oxo-2,3-dihydro-1-benzofuran-6-yl acetate
(Z)-2-(furan-2-ylmethylene)-3-oxo-2,3-dihydrobenzofuran-6-yl acetate
[(2Z)-2-(furan-2-ylmethylidene)-3-oxo-1-benzofuran-6-yl] acetate
2-(2-furylmethylene)-3-oxobenzo[3,4-b]furan-6-yl acetate
622357-88-4 [RN]
AC1LZJHL
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC05148651 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 438.5±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 69.5±3.0 kJ/mol
Flash Point: 219.0±28.7 °C
Index of Refraction: 1.638
Molar Refractivity: 69.8±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.49
ACD/LogD (pH 5.5): 2.71
ACD/BCF (pH 5.5): 68.11
ACD/KOC (pH 5.5): 714.24
ACD/LogD (pH 7.4): 2.71
ACD/BCF (pH 7.4): 68.11
ACD/KOC (pH 7.4): 714.24
Polar Surface Area: 66 Å2
Polarizability: 27.7±0.5 10-24cm3
Surface Tension: 57.4±3.0 dyne/cm
Molar Volume: 194.3±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) =  2.47

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  389.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  143.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.73E-007  (Modified Grain method)
    Subcooled liquid VP: 1.53E-005 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):  140.3
       log Kow used: 2.47 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  49.244 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 :   3.07E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.466E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.47  (KowWin est)
  Log Kaw used:  -6.901  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.371
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9318
   Biowin2 (Non-Linear Model)     :   0.9936
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6616  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7417  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6208
   Biowin6 (MITI Non-Linear Model):   0.5238
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0684
 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):  0.00204 Pa (1.53E-005 mm Hg)
  Log Koa (Koawin est  ): 9.371
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00147 
       Octanol/air (Koa) model:  0.000577 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0504 
       Mackay model           :  0.105 
       Octanol/air (Koa) model:  0.0441 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  88.7506 E-12 cm3/molecule-sec
      Half-Life =     0.121 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.446 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): 0.0779 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  350.5
      Log Koc:  2.545 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  7.135E+000  L/mol-sec
  Kb Half-Life at pH 8:       1.124  days   
  Kb Half-Life at pH 7:      11.243  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.365 (BCF = 2.32)
       log Kow used: 2.47 (estimated)

 Volatilization from Water:
    Henry LC:  3.07E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.135E+005  hours   (1.306E+004 days)
    Half-Life from Model Lake :  3.42E+006  hours   (1.425E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               3.01  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.91  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       0.0194          1.37         1000       
   Water     18.3            900          1000       
   Soil      81.5            1.8e+003     1000       
   Sediment  0.142           8.1e+003     0          
     Persistence Time: 1.35e+003 hr




                    

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