ChemSpider 2D Image | 2,4,6,8-Tetra-tert-butyldibenzo[b,d]furan | C28H40O

2,4,6,8-Tetra-tert-butyldibenzo[b,d]furan

  • Molecular FormulaC28H40O
  • Average mass392.617 Da
  • Monoisotopic mass392.307922 Da
  • ChemSpider ID1462047

More details:

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

2,4,6,8-Tetrakis(2-methyl-2-propanyl)dibenzo[b,d]furan [ACD/IUPAC Name]
2,4,6,8-Tetrakis(2-methyl-2-propanyl)dibenzo[b,d]furan [German] [ACD/IUPAC Name]
2,4,6,8-Tétrakis(2-méthyl-2-propanyl)dibenzo[b,d]furane [French] [ACD/IUPAC Name]
2,4,6,8-Tetra-tert-butyldibenzo[b,d]furan
Dibenzofuran, 2,4,6,8-tetrakis(1,1-dimethylethyl)- [ACD/Index Name]
18813-80-4 [RN]
2,4,6,8-tetra-t-butyldibenzofuran
2,4,6,8-tetratert-butyldibenzofuran

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

ZINC02272542 [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: 446.9±14.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 67.8±3.0 kJ/mol
    Flash Point: 214.8±6.9 °C
    Index of Refraction: 1.540
    Molar Refractivity: 127.8±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 1
    ACD/LogP: 10.87
    ACD/LogD (pH 5.5): 9.71
    ACD/BCF (pH 5.5): 1000000.00
    ACD/KOC (pH 5.5): 4544009.50
    ACD/LogD (pH 7.4): 9.71
    ACD/BCF (pH 7.4): 1000000.00
    ACD/KOC (pH 7.4): 4544009.50
    Polar Surface Area: 13 Å2
    Polarizability: 50.7±0.5 10-24cm3
    Surface Tension: 31.0±3.0 dyne/cm
    Molar Volume: 407.2±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) =  11.69

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  441.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  180.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.87E-008  (Modified Grain method)
    Subcooled liquid VP: 7.79E-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):  2.759e-008
       log Kow used: 11.69 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.4178e-007 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.83E-003  atm-m3/mole
   Group Method:   2.34E-003  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.502E-001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  11.69  (KowWin est)
  Log Kaw used:  -1.126  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.816
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0432
   Biowin2 (Non-Linear Model)     :   0.0007
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4249  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7446  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0476
   Biowin6 (MITI Non-Linear Model):   0.0056
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6594
 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):  0.000104 Pa (7.79E-007 mm Hg)
  Log Koa (Koawin est  ): 12.816
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0289 
       Octanol/air (Koa) model:  1.61 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.511 
       Mackay model           :  0.698 
       Octanol/air (Koa) model:  0.992 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  34.8903 E-12 cm3/molecule-sec
      Half-Life =     0.307 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.679 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.604 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.052E+007
      Log Koc:  7.485 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 11.69 (estimated)

 Volatilization from Water:
    Henry LC:  0.00234 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      2.518  hours
    Half-Life from Model Lake :      193.6  hours   (8.067 days)

 Removal In Wastewater Treatment:
    Total removal:              94.04  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       0.0244          7.36         1000       
   Water     0.72            4.32e+003    1000       
   Soil      41.7            8.64e+003    1000       
   Sediment  57.6            3.89e+004    0          
     Persistence Time: 1.12e+004 hr

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