ChemSpider 2D Image | 3,3-Di-o-tolyl-3H-isobenzofuran-1-one | C22H18O2

3,3-Di-o-tolyl-3H-isobenzofuran-1-one

  • Molecular FormulaC22H18O2
  • Average mass314.377 Da
  • Monoisotopic mass314.130676 Da
  • ChemSpider ID252086

More details:

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

1(3H)-Isobenzofuranone, 3,3-bis(2-methylphenyl)- [ACD/Index Name]
3,3-Bis(2-methylphenyl)-2-benzofuran-1(3H)-on [German] [ACD/IUPAC Name]
3,3-Bis(2-methylphenyl)-2-benzofuran-1(3H)-one [ACD/IUPAC Name]
3,3-Bis(2-méthylphényl)-2-benzofuran-1(3H)-one [French] [ACD/IUPAC Name]
3,3-bis(2-methylphenyl)-2-benzofuran-1-one
3,3-Di-o-tolyl-3H-isobenzofuran-1-one
75195-51-6 [RN]
7606-87-3 [RN]
AC1L647L
AC1Q6HE2
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NSC143641 [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: 475.1±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 73.8±3.0 kJ/mol
    Flash Point: 201.2±26.1 °C
    Index of Refraction: 1.626
    Molar Refractivity: 94.0±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 1
    ACD/LogP: 5.02
    ACD/LogD (pH 5.5): 5.23
    ACD/BCF (pH 5.5): 5572.53
    ACD/KOC (pH 5.5): 16711.53
    ACD/LogD (pH 7.4): 5.23
    ACD/BCF (pH 7.4): 5572.53
    ACD/KOC (pH 7.4): 16711.53
    Polar Surface Area: 26 Å2
    Polarizability: 37.3±0.5 10-24cm3
    Surface Tension: 48.0±3.0 dyne/cm
    Molar Volume: 265.4±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) =  5.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  465.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  181.25  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.64E-009  (Modified Grain method)
    Subcooled liquid VP: 1.97E-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):  0.4344
       log Kow used: 5.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0090632 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.01E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.419E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.11  (KowWin est)
  Log Kaw used:  -5.384  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.494
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6975
   Biowin2 (Non-Linear Model)     :   0.8864
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2828  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3326  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3697
   Biowin6 (MITI Non-Linear Model):   0.1612
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2150
 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):  2.63E-005 Pa (1.97E-007 mm Hg)
  Log Koa (Koawin est  ): 10.494
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.114 
       Octanol/air (Koa) model:  0.00766 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.805 
       Mackay model           :  0.901 
       Octanol/air (Koa) model:  0.38 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  16.4012 E-12 cm3/molecule-sec
      Half-Life =     0.652 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.826 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.853 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.2E+005
      Log Koc:  5.505 

 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 = 3.237 (BCF = 1727)
       log Kow used: 5.11 (estimated)

 Volatilization from Water:
    Henry LC:  1.01E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.028E+004  hours   (428.3 days)
    Half-Life from Model Lake : 1.123E+005  hours   (4679 days)

 Removal In Wastewater Treatment:
    Total removal:              80.90  percent
    Total biodegradation:        0.70  percent
    Total sludge adsorption:    80.20  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       0.223           15.7         1000       
   Water     9.29            900          1000       
   Soil      63.6            1.8e+003     1000       
   Sediment  26.9            8.1e+003     0          
     Persistence Time: 1.79e+003 hr

    Click to predict properties on the Chemicalize site


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