ChemSpider 2D Image | (2Z)-2-(2-Furylmethylene)-6-hydroxy-1-benzofuran-3(2H)-one | C13H8O4

(2Z)-2-(2-Furylmethylene)-6-hydroxy-1-benzofuran-3(2H)-one

  • Molecular FormulaC13H8O4
  • Average mass228.200 Da
  • Monoisotopic mass228.042252 Da
  • ChemSpider ID793816

  • Double-bond stereo - Double-bond stereo

More details:

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

(2Z)-2-(2-Furylmethylen)-6-hydroxy-1-benzofuran-3(2H)-on [German] [ACD/IUPAC Name]
(2Z)-2-(2-Furylmethylene)-6-hydroxy-1-benzofuran-3(2H)-one [ACD/IUPAC Name]
(2Z)-2-(2-Furylméthylène)-6-hydroxy-1-benzofuran-3(2H)-one [French] [ACD/IUPAC Name]
(2z)-2-[(furan-2-yl)methylidene]-6-hydroxy-2,3-dihydro-1-benzofuran-3-one
3(2H)-Benzofuranone, 2-(2-furanylmethylene)-6-hydroxy-, (2Z)- [ACD/Index Name]
620545-85-9 [RN]
(2Z)-2-(furan-2-ylmethylidene)-6-hydroxy-1-benzofuran-3(2H)-one
(2Z)-2-(furan-2-ylmethylidene)-6-hydroxy-1-benzofuran-3-one
(Z)-2-(furan-2-ylmethylene)-6-hydroxybenzofuran-3(2H)-one
1814881-92-9 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC00490085 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 445.4±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 73.0±3.0 kJ/mol
    Flash Point: 223.2±28.7 °C
    Index of Refraction: 1.707
    Molar Refractivity: 60.4±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 2.59
    ACD/LogD (pH 5.5): 2.67
    ACD/BCF (pH 5.5): 63.07
    ACD/KOC (pH 5.5): 674.07
    ACD/LogD (pH 7.4): 2.42
    ACD/BCF (pH 7.4): 35.37
    ACD/KOC (pH 7.4): 378.01
    Polar Surface Area: 60 Å2
    Polarizability: 23.9±0.5 10-24cm3
    Surface Tension: 68.5±3.0 dyne/cm
    Molar Volume: 155.1±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) =  2.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  374.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  143.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.18E-007  (Modified Grain method)
    Subcooled liquid VP: 8.17E-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):  1060
       log Kow used: 2.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1052.6 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Phenols
       Vinyl/Allyl Ketones
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.65E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.467E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.40  (KowWin est)
  Log Kaw used:  -8.965  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.365
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8935
   Biowin2 (Non-Linear Model)     :   0.9222
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6706  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6131  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4659
   Biowin6 (MITI Non-Linear Model):   0.3388
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0568
 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):  0.00109 Pa (8.17E-006 mm Hg)
  Log Koa (Koawin est  ): 11.365
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00275 
       Octanol/air (Koa) model:  0.0569 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0905 
       Mackay model           :  0.181 
       Octanol/air (Koa) model:  0.82 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 230.5550 E-12 cm3/molecule-sec
      Half-Life =     0.046 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.557 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): 0.136 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1296
      Log Koc:  3.113 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.306 (BCF = 2.024)
       log Kow used: 2.40 (estimated)

 Volatilization from Water:
    Henry LC:  2.65E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.338E+007  hours   (1.391E+006 days)
    Half-Life from Model Lake : 3.641E+008  hours   (1.517E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               2.84  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.74  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       0.000249        0.781        1000       
   Water     17.1            900          1000       
   Soil      82.8            1.8e+003     1000       
   Sediment  0.118           8.1e+003     0          
     Persistence Time: 1.6e+003 hr

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