ChemSpider 2D Image | 3-[2-(4-Methylphenyl)-2-oxoethyl]-2-benzofuran-1(3H)-one | C17H14O3

3-[2-(4-Methylphenyl)-2-oxoethyl]-2-benzofuran-1(3H)-one

  • Molecular FormulaC17H14O3
  • Average mass266.291 Da
  • Monoisotopic mass266.094299 Da
  • ChemSpider ID2013276

More details:

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

1(3H)-Isobenzofuranone, 3-[2-(4-methylphenyl)-2-oxoethyl]- [ACD/Index Name]
3-[2-(4-Methylphenyl)-2-oxoethyl]-2-benzofuran-1(3H)-on [German] [ACD/IUPAC Name]
3-[2-(4-Methylphenyl)-2-oxoethyl]-2-benzofuran-1(3H)-one [ACD/IUPAC Name]
3-[2-(4-Méthylphényl)-2-oxoéthyl]-2-benzofuran-1(3H)-one [French] [ACD/IUPAC Name]
3-(2-oxo-2-(p-tolyl)ethyl)isobenzofuran-1(3H)-one
3-(2-Oxo-2-p-tolyl-ethyl)-3H-isobenzofuran-1-one
3-(4-Methyl Phenacyl)Phthalide
3-[2-(4-methylphenyl)-2-oxoethyl]-1,3-dihydro-2-benzofuran-1-one
3-[2-(4-methylphenyl)-2-oxoethyl]-3H-2-benzofuran-1-one
3-[2-(4-methylphenyl)-2-oxoethyl]-3-hydroisobenzofuran-1-one
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.2±0.1 g/cm3
    Boiling Point: 458.8±38.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 71.9±3.0 kJ/mol
    Flash Point: 205.6±26.8 °C
    Index of Refraction: 1.596
    Molar Refractivity: 74.7±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.89
    ACD/LogD (pH 5.5): 3.02
    ACD/BCF (pH 5.5): 115.22
    ACD/KOC (pH 5.5): 1040.56
    ACD/LogD (pH 7.4): 3.02
    ACD/BCF (pH 7.4): 115.22
    ACD/KOC (pH 7.4): 1040.56
    Polar Surface Area: 43 Å2
    Polarizability: 29.6±0.5 10-24cm3
    Surface Tension: 46.7±3.0 dyne/cm
    Molar Volume: 219.3±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) =  2.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  422.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  156.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.08E-007  (Modified Grain method)
    Subcooled liquid VP: 2.38E-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):  135
       log Kow used: 2.52 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  13.868 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.48E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.803E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.52  (KowWin est)
  Log Kaw used:  -6.994  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.514
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8564
   Biowin2 (Non-Linear Model)     :   0.9687
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6536  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6017  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5282
   Biowin6 (MITI Non-Linear Model):   0.5194
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4601
 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):  0.000317 Pa (2.38E-006 mm Hg)
  Log Koa (Koawin est  ): 9.514
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00945 
       Octanol/air (Koa) model:  0.000802 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.255 
       Mackay model           :  0.431 
       Octanol/air (Koa) model:  0.0603 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  17.6024 E-12 cm3/molecule-sec
      Half-Life =     0.608 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.292 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.343 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1573
      Log Koc:  3.197 

 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 = 0.401 (BCF = 2.516)
       log Kow used: 2.52 (estimated)

 Volatilization from Water:
    Henry LC:  2.48E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.853E+005  hours   (1.605E+004 days)
    Half-Life from Model Lake : 4.203E+006  hours   (1.751E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               3.15  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.05  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       0.0273          14.6         1000       
   Water     16.2            900          1000       
   Soil      83.7            1.8e+003     1000       
   Sediment  0.137           8.1e+003     0          
     Persistence Time: 1.6e+003 hr

    Click to predict properties on the Chemicalize site


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