ChemSpider 2D Image | 4,4',6,6'-Tetra-tert-butyl-2,2'-biphenol | C28H42O2


  • Molecular FormulaC28H42O2
  • Average mass410.632 Da
  • Monoisotopic mass410.318481 Da
  • ChemSpider ID72962

More details:

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

(1,1'-Biphenyl)-2,2'-diol, 3,3',5,5'-tetrakis(1,1-dimethylethyl)-
[1,1'-Biphenyl]-2,2'-diol, 3,3',5,5'-tetrakis(1,1-dimethylethyl)- [ACD/Index Name]
3,3',5,5'-Tetrakis(2-methyl-2-propanyl)-2,2'-biphenyldiol [ACD/IUPAC Name]
3,3',5,5'-Tetrakis(2-methyl-2-propanyl)-2,2'-biphenyldiol [German] [ACD/IUPAC Name]
3,3',5,5'-Tétrakis(2-méthyl-2-propanyl)-2,2'-biphényldiol [French] [ACD/IUPAC Name]
6390-69-8 [RN]

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

NSC 122714 [DBID]
NSC122714 [DBID]
ZINC01712105 [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: 469.3±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 76.0±3.0 kJ/mol
    Flash Point: 186.8±23.3 °C
    Index of Refraction: 1.525
    Molar Refractivity: 128.2±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 2
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 8.66
    ACD/LogD (pH 5.5): 7.99
    ACD/BCF (pH 5.5): 692102.44
    ACD/KOC (pH 5.5): 527185.44
    ACD/LogD (pH 7.4): 7.99
    ACD/BCF (pH 7.4): 691801.56
    ACD/KOC (pH 7.4): 526956.25
    Polar Surface Area: 40 Å2
    Polarizability: 50.8±0.5 10-24cm3
    Surface Tension: 33.0±3.0 dyne/cm
    Molar Volume: 418.3±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) =  10.43
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  493.67  (Adapted Stein & Brown method)
        Melting Pt (deg C):  209.64  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  9.76E-012  (Modified Grain method)
        Subcooled liquid VP: 8.9E-010 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):  1.227e-005
           log Kow used: 10.43 (estimated)
           no-melting pt equation used
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  0.00045567 mg/L
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   1.99E-010  atm-m3/mole
       Group Method:   1.47E-010  atm-m3/mole
     Henrys LC [VP/WSol estimate using EPI values]:  4.298E-007 atm-m3/mole
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  10.43  (KowWin est)
      Log Kaw used:  -8.090  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  18.520
          Log Koa (experimental database):  None
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.0479
       Biowin2 (Non-Linear Model)     :   0.0004
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   1.5560  (recalcitrant)
       Biowin4 (Primary Survey Model) :   2.7209  (weeks-months)
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :  -0.0728
       Biowin6 (MITI Non-Linear Model):   0.0024
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -1.6760
     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):  1.19E-007 Pa (8.9E-010 mm Hg)
      Log Koa (Koawin est  ): 18.520
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  25.3 
           Octanol/air (Koa) model:  8.13E+005 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.999 
           Mackay model           :  1 
           Octanol/air (Koa) model:  1 
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  24.9249 E-12 cm3/molecule-sec
          Half-Life =     0.429 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     5.150 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Reaction With Nitrate Radicals May Be Important!
       Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  4.617E+007
          Log Koc:  7.664 
     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: 10.43 (estimated)
     Volatilization from Water:
        Henry LC:  1.47E-010 atm-m3/mole  (estimated by Group SAR Method)
        Half-Life from Model River: 8.071E+006  hours   (3.363E+005 days)
        Half-Life from Model Lake : 8.805E+007  hours   (3.669E+006 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       0.023           10.3         1000       
       Water     0.679           4.32e+003    1000       
       Soil      45              8.64e+003    1000       
       Sediment  54.3            3.89e+004    0          
         Persistence Time: 1.22e+004 hr

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