ChemSpider 2D Image | MFCD00069443 | C28H42O2

MFCD00069443

  • Molecular FormulaC28H42O2
  • Average mass410.632 Da
  • Monoisotopic mass410.318481 Da
  • ChemSpider ID60529

More details:

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

[1,1'-Biphenyl]-4,4'-diol, 3,3',5,5'-tetrakis(1,1-dimethylethyl)- [ACD/Index Name]
128-38-1 [RN]
204-883-5 [EINECS]
3,3',5,5'-TETRA(TERT-BUTYL)[1,1'-BIPHENYL]-4,4'-DIOL
3,3',5,5'-Tetrakis(2-methyl-2-propanyl)-4,4'-biphenyldiol [ACD/IUPAC Name]
3,3',5,5'-Tetrakis(2-methyl-2-propanyl)-4,4'-biphenyldiol [German] [ACD/IUPAC Name]
3,3',5,5'-Tétrakis(2-méthyl-2-propanyl)-4,4'-biphényldiol [French] [ACD/IUPAC Name]
3,3',5,5'-TETRATERT-BUTYL[1,1'-BIPHENYL]-4,4'-DIOL
3,3',5,5'-Tetra-tert-butylbiphenyl-4,4'-diol
4,4'-Biphenyldiol, 3,3',5,5'-tetra-tert-butyl-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

D85N5VOL1N [DBID]
CCRIS 5824 [DBID]
CDS1_000046 [DBID]
DivK1c_001086 [DBID]
Ethyl 712 [DBID]
Maybridge1_002334 [DBID]
NSC 14479 [DBID]
NSC14479 [DBID]
NSC39768 [DBID]
NSC61171 [DBID]
More...

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 460.4±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 74.9±3.0 kJ/mol
    Flash Point: 182.0±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: 9.18
    ACD/LogD (pH 5.5): 8.83
    ACD/BCF (pH 5.5): 1000000.00
    ACD/KOC (pH 5.5): 1508383.00
    ACD/LogD (pH 7.4): 8.83
    ACD/BCF (pH 7.4): 1000000.00
    ACD/KOC (pH 7.4): 1508305.13
    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) =  8.73

 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):  0.0003472
       log Kow used: 8.73 (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:
       Phenols

 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]:  1.519E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.73  (KowWin est)
  Log Kaw used:  -8.090  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.820
      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  ): 16.820
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  25.3 
       Octanol/air (Koa) model:  1.62E+004 
   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 = 1.984 (BCF = 96.29)
       log Kow used: 8.73 (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:              94.03  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.25  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     0.681           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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