ChemSpider 2D Image | 2,4,6,8-tetra-tert-butyl-4-ethoxydibenzo[b,d]furan-1(4H)-one | C30H44O3

2,4,6,8-tetra-tert-butyl-4-ethoxydibenzo[b,d]furan-1(4H)-one

  • Molecular FormulaC30H44O3
  • Average mass452.669 Da
  • Monoisotopic mass452.329041 Da
  • ChemSpider ID2570489

More details:






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

1(4H)-Dibenzofuranone, 2,4,6,8-tetrakis(1,1-dimethylethyl)-4-ethoxy- [ACD/Index Name]
2,4,6,8-tetra-tert-butyl-4-ethoxydibenzo[b,d]furan-1(4H)-one
4-Ethoxy-2,4,6,8-tetrakis(2-methyl-2-propanyl)dibenzo[b,d]furan-1(4H)-on [German] [ACD/IUPAC Name]
4-Ethoxy-2,4,6,8-tetrakis(2-methyl-2-propanyl)dibenzo[b,d]furan-1(4H)-one [ACD/IUPAC Name]
4-Éthoxy-2,4,6,8-tétrakis(2-méthyl-2-propanyl)dibenzo[b,d]furan-1(4H)-one [French] [ACD/IUPAC Name]
2,4,6,8-Tetra-tert-butyl-4-ethoxy-4H-dibenzofuran-1-one
2,4,6,8-tetratert-butyl-4-ethoxydibenzofuran-1-one
78231-87-5 [RN]
C30H44O3

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.0±0.1 g/cm3
Boiling Point: 512.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.4±3.0 kJ/mol
Flash Point: 263.8±30.1 °C
Index of Refraction: 1.537
Molar Refractivity: 138.2±0.4 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 9.26
ACD/LogD (pH 5.5): 8.51
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 1008448.06
ACD/LogD (pH 7.4): 8.51
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 1008448.06
Polar Surface Area: 39 Å2
Polarizability: 54.8±0.5 10-24cm3
Surface Tension: 38.5±5.0 dyne/cm
Molar Volume: 442.2±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) =  9.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  480.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  203.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.11E-009  (Modified Grain method)
    Subcooled liquid VP: 8.55E-008 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):  2.259e-005
       log Kow used: 9.14 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.9598e-005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ketones
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.26E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.927E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  9.14  (KowWin est)
  Log Kaw used:  -5.422  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.562
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.5962
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.0489  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.4726  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0953
   Biowin6 (MITI Non-Linear Model):   0.0039
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.5790
 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):  1.14E-005 Pa (8.55E-008 mm Hg)
  Log Koa (Koawin est  ): 14.562
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.263 
       Octanol/air (Koa) model:  89.5 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.905 
       Mackay model           :  0.955 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  84.7924 E-12 cm3/molecule-sec
      Half-Life =     0.126 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.514 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    10.675000 E-17 cm3/molecule-sec
      Half-Life =     0.107 Days (at 7E11 mol/cm3)
      Half-Life =      2.576 Hrs
   Fraction sorbed to airborne particulates (phi): 0.93 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.368E+005
      Log Koc:  5.136 

 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 = 1.883 (BCF = 76.43)
       log Kow used: 9.14 (estimated)

 Volatilization from Water:
    Henry LC:  9.26E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.345E+004  hours   (560.6 days)
    Half-Life from Model Lake :  1.47E+005  hours   (6123 days)

 Removal In Wastewater Treatment:
    Total removal:              94.03  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.26  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       0.00571         1.39         1000       
   Water     0.74            4.32e+003    1000       
   Soil      40.2            8.64e+003    1000       
   Sediment  59.1            3.89e+004    0          
     Persistence Time: 1.09e+004 hr




                    

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