ChemSpider 2D Image | 4-tert-Butylphenyl 3-[(4-tert-butylbenzoyl)oxy]benzoate | C28H30O4

4-tert-Butylphenyl 3-[(4-tert-butylbenzoyl)oxy]benzoate

  • Molecular FormulaC28H30O4
  • Average mass430.535 Da
  • Monoisotopic mass430.214417 Da
  • ChemSpider ID4213612

More details:

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

3-{[4-(2-Méthyl-2-propanyl)benzoyl]oxy}benzoate de 4-(2-méthyl-2-propanyl)phényle [French] [ACD/IUPAC Name]
4-(2-Methyl-2-propanyl)phenyl 3-{[4-(2-methyl-2-propanyl)benzoyl]oxy}benzoate [ACD/IUPAC Name]
4-(2-Methyl-2-propanyl)phenyl-3-{[4-(2-methyl-2-propanyl)benzoyl]oxy}benzoat [German] [ACD/IUPAC Name]
4-tert-Butylphenyl 3-[(4-tert-butylbenzoyl)oxy]benzoate
Benzoic acid, 3-[[4-(1,1-dimethylethyl)benzoyl]oxy]-, 4-(1,1-dimethylethyl)phenyl ester [ACD/Index Name]
3-(4-TERT-BUTYLPHENOXYCARBONYL)PHENYL 4-TERT-BUTYLBENZOATE
3-[(4-TERT-BUTYLPHENOXY)CARBONYL]PHENYL 4-TERT-BUTYLBENZOATE
355402-28-7 [RN]
4-(tert-butyl)phenyl 3-((4-(tert-butyl)benzoyl)oxy)benzoate
4-tert-butylphenyl 3-{[(4-tert-butylphenyl)carbonyl]oxy}benzoate

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 554.8±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 83.6±3.0 kJ/mol
    Flash Point: 274.6±28.5 °C
    Index of Refraction: 1.562
    Molar Refractivity: 126.3±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 1
    ACD/LogP: 8.59
    ACD/LogD (pH 5.5): 7.69
    ACD/BCF (pH 5.5): 410105.84
    ACD/KOC (pH 5.5): 362479.34
    ACD/LogD (pH 7.4): 7.69
    ACD/BCF (pH 7.4): 410105.84
    ACD/KOC (pH 7.4): 362479.34
    Polar Surface Area: 53 Å2
    Polarizability: 50.1±0.5 10-24cm3
    Surface Tension: 39.7±3.0 dyne/cm
    Molar Volume: 389.6±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) =  7.92

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  483.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  188.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.41E-009  (Modified Grain method)
    Subcooled liquid VP: 7.27E-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):  0.0003432
       log Kow used: 7.92 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00085503 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.04E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.327E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.92  (KowWin est)
  Log Kaw used:  -5.079  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.999
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5231
   Biowin2 (Non-Linear Model)     :   0.8331
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1039  (months      )
   Biowin4 (Primary Survey Model) :   3.3776  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3550
   Biowin6 (MITI Non-Linear Model):   0.0657
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1113
 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):  9.69E-006 Pa (7.27E-008 mm Hg)
  Log Koa (Koawin est  ): 12.999
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.309 
       Octanol/air (Koa) model:  2.45 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.918 
       Mackay model           :  0.961 
       Octanol/air (Koa) model:  0.995 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   9.3805 E-12 cm3/molecule-sec
      Half-Life =     1.140 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    13.683 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.94 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.799E+005
      Log Koc:  5.944 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.944E+000  L/mol-sec
  Kb Half-Life at pH 8:       4.126  days   
  Kb Half-Life at pH 7:      41.261  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.555 (BCF = 3592)
       log Kow used: 7.92 (estimated)

 Volatilization from Water:
    Henry LC:  2.04E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       5957  hours   (248.2 days)
    Half-Life from Model Lake : 6.516E+004  hours   (2715 days)

 Removal In Wastewater Treatment:
    Total removal:              94.01  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.23  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       0.0964          27.4         1000       
   Water     1.28            1.44e+003    1000       
   Soil      36.2            2.88e+003    1000       
   Sediment  62.4            1.3e+004     0          
     Persistence Time: 5.37e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement