ChemSpider 2D Image | 4-Benzoyl-3-hydroxy-2(5H)-furanone | C11H8O4

4-Benzoyl-3-hydroxy-2(5H)-furanone

  • Molecular FormulaC11H8O4
  • Average mass204.179 Da
  • Monoisotopic mass204.042252 Da
  • ChemSpider ID10493172

More details:

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

2(5H)-Furanone, 4-benzoyl-3-hydroxy- [ACD/Index Name]
4-Benzoyl-3-hydroxy-2(5H)-furanon [German] [ACD/IUPAC Name]
4-Benzoyl-3-hydroxy-2(5H)-furanone [ACD/IUPAC Name]
4-Benzoyl-3-hydroxy-2(5H)-furanone [French] [ACD/IUPAC Name]
4-[hydroxy(phenyl)methylidene]oxolane-2,3-dione
4-BENZOYL-3-HYDROXY-5H-FURAN-2-ONE
4-benzoyl-3-hydroxyfuran-2(5H)-one
7478-57-1 [RN]
AC1L82KA
AGN-PC-0JMGS7
More...

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 407.6±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 69.5±3.0 kJ/mol
    Flash Point: 166.7±22.2 °C
    Index of Refraction: 1.652
    Molar Refractivity: 51.0±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 0.33
    ACD/LogD (pH 5.5): -0.53
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 4.11
    ACD/LogD (pH 7.4): -2.30
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 64 Å2
    Polarizability: 20.2±0.5 10-24cm3
    Surface Tension: 69.1±3.0 dyne/cm
    Molar Volume: 139.5±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) =  -0.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  395.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  134.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.07E-008  (Modified Grain method)
    Subcooled liquid VP: 2.58E-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):  1.133e+005
       log Kow used: -0.51 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7178.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.99E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.908E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.51  (KowWin est)
  Log Kaw used:  -6.690  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.180
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1182
   Biowin2 (Non-Linear Model)     :   0.9987
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0477  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8942  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7881
   Biowin6 (MITI Non-Linear Model):   0.8522
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3698
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  3.44E-005 Pa (2.58E-007 mm Hg)
  Log Koa (Koawin est  ): 6.180
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0872 
       Octanol/air (Koa) model:  3.72E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.759 
       Mackay model           :  0.875 
       Octanol/air (Koa) model:  2.97E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  16.3489 E-12 cm3/molecule-sec
      Half-Life =     0.654 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.851 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 Hrs
   Fraction sorbed to airborne particulates (phi): 0.817 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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 = 0.500 (BCF = 3.162)
       log Kow used: -0.51 (estimated)

 Volatilization from Water:
    Henry LC:  4.99E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.677E+005  hours   (6986 days)
    Half-Life from Model Lake : 1.829E+006  hours   (7.621E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       0.322           9.52         1000       
   Water     41.1            360          1000       
   Soil      58.5            720          1000       
   Sediment  0.0754          3.24e+003    0          
     Persistence Time: 492 hr

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