ChemSpider 2D Image | 2,2'-butylidenebis(6-tert-butyl-p-cresol) | C26H38O2

2,2'-butylidenebis(6-tert-butyl-p-cresol)

  • Molecular FormulaC26H38O2
  • Average mass382.579 Da
  • Monoisotopic mass382.287170 Da
  • ChemSpider ID3365862

More details:

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

2,2'-(1,1-Butandiyl)bis[4-methyl-6-(2-methyl-2-propanyl)phenol] [German] [ACD/IUPAC Name]
2,2'-(1,1-Butanediyl)bis[4-methyl-6-(2-methyl-2-propanyl)phenol] [ACD/IUPAC Name]
2,2'-(1,1-Butanediyl)bis[4-méthyl-6-(2-méthyl-2-propanyl)phénol] [French] [ACD/IUPAC Name]
2,2'-Butane-1,1-diylbis(6-tert-butyl-4-methylphenol)
2,2'-Butylidene bis[6-dimethylethyl]-4-methylphenol
2,2'-butylidenebis(6-tert-butyl-p-cresol)
4081-14-5 [RN]
Phenol, 2,2'-butylidenebis[6-(1,1-dimethylethyl)-4-methyl- [ACD/Index Name]
[4081-14-5] [RN]
2,2'-(Butane-1,1-diyl)bis(6-tert-butyl-4-methylphenol)
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.0±0.1 g/cm3
    Boiling Point: 457.0±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 74.5±3.0 kJ/mol
    Flash Point: 186.8±21.9 °C
    Index of Refraction: 1.539
    Molar Refractivity: 119.7±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 2
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 8.44
    ACD/LogD (pH 5.5): 7.93
    ACD/BCF (pH 5.5): 632210.00
    ACD/KOC (pH 5.5): 494113.44
    ACD/LogD (pH 7.4): 7.93
    ACD/BCF (pH 7.4): 632142.00
    ACD/KOC (pH 7.4): 494060.28
    Polar Surface Area: 40 Å2
    Polarizability: 47.4±0.5 10-24cm3
    Surface Tension: 36.4±3.0 dyne/cm
    Molar Volume: 381.9±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) =  7.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  472.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  199.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.26E-011  (Modified Grain method)
    Subcooled liquid VP: 3.67E-009 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):  0.007352
       log Kow used: 7.39 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0013928 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.87E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.602E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.39  (KowWin est)
  Log Kaw used:  -8.394  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.784
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5932
   Biowin2 (Non-Linear Model)     :   0.0893
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8177  (months      )
   Biowin4 (Primary Survey Model) :   2.8627  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0454
   Biowin6 (MITI Non-Linear Model):   0.0122
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3826
 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):  4.89E-007 Pa (3.67E-009 mm Hg)
  Log Koa (Koawin est  ): 15.784
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.13 
       Octanol/air (Koa) model:  1.49E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  43.3038 E-12 cm3/molecule-sec
      Half-Life =     0.247 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.964 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.585E+007
      Log Koc:  7.412 

 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 = 3.832 (BCF = 6794)
       log Kow used: 7.39 (estimated)

 Volatilization from Water:
    Henry LC:  9.87E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.16E+007  hours   (4.835E+005 days)
    Half-Life from Model Lake : 1.266E+008  hours   (5.274E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              93.96  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.18  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       0.0267          5.93         1000       
   Water     1.33            1.44e+003    1000       
   Soil      36.6            2.88e+003    1000       
   Sediment  62              1.3e+004     0          
     Persistence Time: 5.34e+003 hr

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