ChemSpider 2D Image | 5,7-DI-TERT-BUTYL-3-(3,4-DIMETHYLPHENYL)-2(3H)-BENZOFURANONE | C24H30O2

5,7-DI-TERT-BUTYL-3-(3,4-DIMETHYLPHENYL)-2(3H)-BENZOFURANONE

  • Molecular FormulaC24H30O2
  • Average mass350.494 Da
  • Monoisotopic mass350.224579 Da
  • ChemSpider ID8125918

More details:

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

164391-52-0 [RN]
2(3H)-Benzofuranone, 5,7-bis(1,1-dimethylethyl)-3-(3,4-dimethylphenyl)- [ACD/Index Name]
3-(3,4-Dimethylphenyl)-5,7-bis(2-methyl-2-propanyl)-1-benzofuran-2(3H)-on [German] [ACD/IUPAC Name]
3-(3,4-Dimethylphenyl)-5,7-bis(2-methyl-2-propanyl)-1-benzofuran-2(3H)-one [ACD/IUPAC Name]
3-(3,4-Diméthylphényl)-5,7-bis(2-méthyl-2-propanyl)-1-benzofuran-2(3H)-one [French] [ACD/IUPAC Name]
5,7-Di-tert-butyl-3-(3,4-dimethylphenyl)-1-benzofuran-2(3H)-one
5,7-DI-TERT-BUTYL-3-(3,4-DIMETHYLPHENYL)-2(3H)-BENZOFURANONE
5,7-Di-tert-butyl-3-(3,4-dimethylphenyl)-3H-benzofuran-2-one
5,7-Di-tert-butyl-3-(3,4-dimethylphenyl)benzofuran-2(3H)-one
181314-48-7 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

66Z7T9UCWM [DBID]
UNII:66Z7T9UCWM [DBID]

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 405.0±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 65.7±3.0 kJ/mol
    Flash Point: 170.8±26.1 °C
    Index of Refraction: 1.546
    Molar Refractivity: 106.4±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 1
    ACD/LogP: 7.04
    ACD/LogD (pH 5.5): 6.44
    ACD/BCF (pH 5.5): 45873.66
    ACD/KOC (pH 5.5): 75566.58
    ACD/LogD (pH 7.4): 6.44
    ACD/BCF (pH 7.4): 45873.66
    ACD/KOC (pH 7.4): 75566.58
    Polar Surface Area: 26 Å2
    Polarizability: 42.2±0.5 10-24cm3
    Surface Tension: 38.2±3.0 dyne/cm
    Molar Volume: 336.2±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) =  7.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  457.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  177.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.25E-009  (Modified Grain method)
    Subcooled liquid VP: 3.19E-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):  0.006176
       log Kow used: 7.02 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00045423 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.56E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.161E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.02  (KowWin est)
  Log Kaw used:  -3.195  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.215
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5510
   Biowin2 (Non-Linear Model)     :   0.5977
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9160  (months      )
   Biowin4 (Primary Survey Model) :   3.0585  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2651
   Biowin6 (MITI Non-Linear Model):   0.0598
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4400
 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):  4.25E-005 Pa (3.19E-007 mm Hg)
  Log Koa (Koawin est  ): 10.215
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0705 
       Octanol/air (Koa) model:  0.00403 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.718 
       Mackay model           :  0.849 
       Octanol/air (Koa) model:  0.244 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  32.9569 E-12 cm3/molecule-sec
      Half-Life =     0.325 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.895 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.784 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.341E+005
      Log Koc:  5.638 

 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 = 4.777 (BCF = 5.99e+004)
       log Kow used: 7.02 (estimated)

 Volatilization from Water:
    Henry LC:  1.56E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      72.18  hours   (3.007 days)
    Half-Life from Model Lake :      944.4  hours   (39.35 days)

 Removal In Wastewater Treatment:
    Total removal:              93.85  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.07  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       0.0565          7.79         1000       
   Water     1.5             1.44e+003    1000       
   Soil      33.5            2.88e+003    1000       
   Sediment  64.9            1.3e+004     0          
     Persistence Time: 4.84e+003 hr

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