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ChemSpider 2D Image | 3-Methylene-2-benzofuran-1(3H)-one | C9H6O2

3-Methylene-2-benzofuran-1(3H)-one

  • Molecular FormulaC9H6O2
  • Average mass146.143 Da
  • Monoisotopic mass146.036774 Da
  • ChemSpider ID8233181

More details:

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

1(3H)-Isobenzofuranone, 3-methylene- [ACD/Index Name]
3453-63-2 [RN]
3-Methylen-2-benzofuran-1(3H)-on [German] [ACD/IUPAC Name]
3-Methylene-2-benzofuran-1(3H)-one [ACD/IUPAC Name]
3-Méthylène-2-benzofuran-1(3H)-one [French] [ACD/IUPAC Name]
3-Methyleneisobenzofuran-1(3H)-one
3-methyl eneisobenzofuran-1(3H)-one
3-methyleneisobenzo[b]furan-1(3H)-one
3-Methylidene-2-benzofuran-1(3H)-one
3-METHYLIDENE-2-BENZOFURAN-1-ONE
More...

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 268.1±33.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.5 mmHg at 25°C
    Enthalpy of Vaporization: 50.6±3.0 kJ/mol
    Flash Point: 106.5±22.8 °C
    Index of Refraction: 1.589
    Molar Refractivity: 40.0±0.4 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 2.14
    ACD/LogD (pH 5.5): 2.53
    ACD/BCF (pH 5.5): 49.62
    ACD/KOC (pH 5.5): 569.33
    ACD/LogD (pH 7.4): 2.53
    ACD/BCF (pH 7.4): 49.62
    ACD/KOC (pH 7.4): 569.33
    Polar Surface Area: 26 Å2
    Polarizability: 15.9±0.5 10-24cm3
    Surface Tension: 42.7±5.0 dyne/cm
    Molar Volume: 118.7±5.0 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) =  1.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  283.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  47.02  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00294  (Modified Grain method)
    Subcooled liquid VP: 0.00468 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):  8628
       log Kow used: 1.13 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  704.28 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.69E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.553E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.13  (KowWin est)
  Log Kaw used:  -2.717  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.847
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8521
   Biowin2 (Non-Linear Model)     :   0.9934
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0164  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8658  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6663
   Biowin6 (MITI Non-Linear Model):   0.7842
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4792
 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):  0.624 Pa (0.00468 mm Hg)
  Log Koa (Koawin est  ): 3.847
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.81E-006 
       Octanol/air (Koa) model:  1.73E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000174 
       Mackay model           :  0.000384 
       Octanol/air (Koa) model:  1.38E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  53.0711 E-12 cm3/molecule-sec
      Half-Life =     0.202 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.418 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec
      Half-Life =     0.546 Days (at 7E11 mol/cm3)
      Half-Life =     13.097 Hrs
   Fraction sorbed to airborne particulates (phi): 0.000279 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  133.7
      Log Koc:  2.126 

 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 = 0.166 (BCF = 1.467)
       log Kow used: 1.13 (estimated)

 Volatilization from Water:
    Henry LC:  4.69E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      16.33  hours
    Half-Life from Model Lake :      279.5  hours   (11.64 days)

 Removal In Wastewater Treatment:
    Total removal:               4.32  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  percent
    Total to Air:                2.46  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.79            3.53         1000       
   Water     44.2            360          1000       
   Soil      54.9            720          1000       
   Sediment  0.0912          3.24e+003    0          
     Persistence Time: 290 hr

    Click to predict properties on the Chemicalize site


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