ChemSpider 2D Image | 2,4,6-Tris(2-methyl-2-butanyl)phenol | C21H36O


  • Molecular FormulaC21H36O
  • Average mass304.510 Da
  • Monoisotopic mass304.276611 Da
  • ChemSpider ID13709910

More details:

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

2,4,6-Tris(2-methyl-2-butanyl)phenol [ACD/IUPAC Name]
2,4,6-Tris(2-methyl-2-butanyl)phenol [German] [ACD/IUPAC Name]
2,4,6-Tris(2-méthyl-2-butanyl)phénol [French] [ACD/IUPAC Name]
Phenol, 2,4,6-tris(1,1-dimethylpropyl)- [ACD/Index Name]
5751-92-8 [RN]

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

    Density: 0.9±0.1 g/cm3
    Boiling Point: 337.7±11.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 60.4±3.0 kJ/mol
    Flash Point: 152.2±8.9 °C
    Index of Refraction: 1.488
    Molar Refractivity: 97.2±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 8.14
    ACD/LogD (pH 5.5): 7.07
    ACD/BCF (pH 5.5): 138478.45
    ACD/KOC (pH 5.5): 166639.84
    ACD/LogD (pH 7.4): 7.07
    ACD/BCF (pH 7.4): 138476.17
    ACD/KOC (pH 7.4): 166637.11
    Polar Surface Area: 20 Å2
    Polarizability: 38.5±0.5 10-24cm3
    Surface Tension: 29.4±3.0 dyne/cm
    Molar Volume: 337.4±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) =  7.86
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  360.60  (Adapted Stein & Brown method)
        Melting Pt (deg C):  128.59  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  1.73E-006  (Modified Grain method)
        Subcooled liquid VP: 1.88E-005 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):  0.00844
           log Kow used: 7.86 (estimated)
           no-melting pt equation used
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  0.021112 mg/L
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   2.26E-005  atm-m3/mole
       Group Method:   1.94E-005  atm-m3/mole
     Henrys LC [VP/WSol estimate using EPI values]:  8.213E-005 atm-m3/mole
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  7.86  (KowWin est)
      Log Kaw used:  -3.034  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  10.894
          Log Koa (experimental database):  None
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.1666
       Biowin2 (Non-Linear Model)     :   0.0038
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   1.9462  (months      )
       Biowin4 (Primary Survey Model) :   2.9878  (weeks       )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.2417
       Biowin6 (MITI Non-Linear Model):   0.0533
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.9149
     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):  0.00251 Pa (1.88E-005 mm Hg)
      Log Koa (Koawin est  ): 10.894
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.0012 
           Octanol/air (Koa) model:  0.0192 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.0414 
           Mackay model           :  0.0874 
           Octanol/air (Koa) model:  0.606 
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  19.4462 E-12 cm3/molecule-sec
          Half-Life =     0.550 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     6.600 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Reaction With Nitrate Radicals May Be Important!
       Fraction sorbed to airborne particulates (phi): 0.0644 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  7.957E+005
          Log Koc:  5.901 
     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 = 3.175 (BCF = 1498)
           log Kow used: 7.86 (estimated)
     Volatilization from Water:
        Henry LC:  1.94E-005 atm-m3/mole  (estimated by Group SAR Method)
        Half-Life from Model River:      54.45  hours   (2.269 days)
        Half-Life from Model Lake :      740.3  hours   (30.84 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       0.11            13.2         1000       
       Water     1.41            1.44e+003    1000       
       Soil      30              2.88e+003    1000       
       Sediment  68.5            1.3e+004     0          
         Persistence Time: 4.72e+003 hr

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