ChemSpider 2D Image | MFCD00442862 | C15H12O2

MFCD00442862

  • Molecular FormulaC15H12O2
  • Average mass224.255 Da
  • Monoisotopic mass224.083725 Da
  • ChemSpider ID2744452

More details:

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

2(3H)-Benzofuranone, 5-methyl-3-phenyl- [ACD/Index Name]
5-Methyl-3-phenyl-1-benzofuran-2(3H)-on [German] [ACD/IUPAC Name]
5-Methyl-3-phenyl-1-benzofuran-2(3H)-one [ACD/IUPAC Name]
5-Méthyl-3-phényl-1-benzofuran-2(3H)-one [French] [ACD/IUPAC Name]
MFCD00442862
39531-24-3 [RN]
5-methyl-3-phenyl-2,3-dihydro-1-benzofuran-2-one
5-methyl-3-phenyl-3H-1-benzofuran-2-one
5-Methyl-3-phenyl-3H-benzofuran-2-one
5-methyl-3-phenyl-3-hydrobenzo[b]furan-2-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AG-205/06755020 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 328.4±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 57.1±3.0 kJ/mol
    Flash Point: 135.7±25.3 °C
    Index of Refraction: 1.612
    Molar Refractivity: 64.8±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 3.20
    ACD/LogD (pH 5.5): 3.23
    ACD/BCF (pH 5.5): 166.73
    ACD/KOC (pH 5.5): 1355.55
    ACD/LogD (pH 7.4): 3.23
    ACD/BCF (pH 7.4): 166.73
    ACD/KOC (pH 7.4): 1355.55
    Polar Surface Area: 26 Å2
    Polarizability: 25.7±0.5 10-24cm3
    Surface Tension: 46.9±3.0 dyne/cm
    Molar Volume: 186.5±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) =  2.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  376.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  118.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.68E-006  (Modified Grain method)
    Subcooled liquid VP: 3.1E-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):  175.6
       log Kow used: 2.66 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.0144 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.12E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.184E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.66  (KowWin est)
  Log Kaw used:  -4.062  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.722
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0524
   Biowin2 (Non-Linear Model)     :   0.9989
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7161  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6210  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4861
   Biowin6 (MITI Non-Linear Model):   0.5071
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0095
 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):  0.00413 Pa (3.1E-005 mm Hg)
  Log Koa (Koawin est  ): 6.722
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000726 
       Octanol/air (Koa) model:  1.29E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0255 
       Mackay model           :  0.0549 
       Octanol/air (Koa) model:  0.000104 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  14.0172 E-12 cm3/molecule-sec
      Half-Life =     0.763 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.157 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0402 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5051
      Log Koc:  3.703 

 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 = 1.346 (BCF = 22.2)
       log Kow used: 2.66 (estimated)

 Volatilization from Water:
    Henry LC:  2.12E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      415.1  hours   (17.3 days)
    Half-Life from Model Lake :       4654  hours   (193.9 days)

 Removal In Wastewater Treatment:
    Total removal:               3.76  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.53  percent
    Total to Air:                0.12  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.695           18.3         1000       
   Water     21.3            900          1000       
   Soil      77.8            1.8e+003     1000       
   Sediment  0.236           8.1e+003     0          
     Persistence Time: 991 hr

    Click to predict properties on the Chemicalize site


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