ChemSpider 2D Image | 3-tert-butyl-6,7,8,9-tetrahydrodibenzo[b,d]furan-2-yl 4-methylbenzoate | C24H26O3

3-tert-butyl-6,7,8,9-tetrahydrodibenzo[b,d]furan-2-yl 4-methylbenzoate

  • Molecular FormulaC24H26O3
  • Average mass362.461 Da
  • Monoisotopic mass362.188202 Da
  • ChemSpider ID1468396

More details:

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

3-(2-Methyl-2-propanyl)-6,7,8,9-tetrahydrodibenzo[b,d]furan-2-yl 4-methylbenzoate [ACD/IUPAC Name]
3-(2-Methyl-2-propanyl)-6,7,8,9-tetrahydrodibenzo[b,d]furan-2-yl-4-methylbenzoat [German] [ACD/IUPAC Name]
3-tert-butyl-6,7,8,9-tetrahydrodibenzo[b,d]furan-2-yl 4-methylbenzoate
4-Méthylbenzoate de 3-(2-méthyl-2-propanyl)-6,7,8,9-tétrahydrodibenzo[b,d]furan-2-yle [French] [ACD/IUPAC Name]
Benzoic acid, 4-methyl-, 3-(1,1-dimethylethyl)-6,7,8,9-tetrahydro-2-dibenzofuranyl ester [ACD/Index Name]
(3-tert-butyl-6,7,8,9-tetrahydrodibenzofuran-2-yl) 4-methylbenzoate
3-(tert-butyl)-6,7,8,9-tetrahydrodibenzo[b,d]furan-2-yl 4-methylbenzoate
374099-83-9 [RN]

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

ZINC02286153 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 536.1±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 81.3±3.0 kJ/mol
    Flash Point: 278.0±30.1 °C
    Index of Refraction: 1.591
    Molar Refractivity: 108.0±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 1
    ACD/LogP: 7.88
    ACD/LogD (pH 5.5): 7.03
    ACD/BCF (pH 5.5): 129279.55
    ACD/KOC (pH 5.5): 158639.33
    ACD/LogD (pH 7.4): 7.03
    ACD/BCF (pH 7.4): 129279.55
    ACD/KOC (pH 7.4): 158639.33
    Polar Surface Area: 39 Å2
    Polarizability: 42.8±0.5 10-24cm3
    Surface Tension: 42.2±3.0 dyne/cm
    Molar Volume: 319.6±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) =  8.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  458.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  188.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.86E-009  (Modified Grain method)
    Subcooled liquid VP: 3.04E-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):  0.0007489
       log Kow used: 8.01 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.002266 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.37E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.732E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.01  (KowWin est)
  Log Kaw used:  -3.861  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.871
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7292
   Biowin2 (Non-Linear Model)     :   0.8754
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1017  (months      )
   Biowin4 (Primary Survey Model) :   3.1947  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0652
   Biowin6 (MITI Non-Linear Model):   0.0222
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9930
 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):  4.05E-005 Pa (3.04E-007 mm Hg)
  Log Koa (Koawin est  ): 11.871
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.074 
       Octanol/air (Koa) model:  0.182 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.728 
       Mackay model           :  0.856 
       Octanol/air (Koa) model:  0.936 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 170.1805 E-12 cm3/molecule-sec
      Half-Life =     0.063 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.754 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.792 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.362E+006
      Log Koc:  6.134 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.073E-001  L/mol-sec
  Kb Half-Life at pH 8:      38.689  days   
  Kb Half-Life at pH 7:       1.059  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.424 (BCF = 2654)
       log Kow used: 8.01 (estimated)

 Volatilization from Water:
    Henry LC:  3.37E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      332.7  hours   (13.86 days)
    Half-Life from Model Lake :       3789  hours   (157.9 days)

 Removal In Wastewater Treatment:
    Total removal:              94.02  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.24  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       0.0143          1.51         1000       
   Water     1.4             1.44e+003    1000       
   Soil      30.5            2.88e+003    1000       
   Sediment  68.1            1.3e+004     0          
     Persistence Time: 4.74e+003 hr

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