ChemSpider 2D Image | 2,6-Di-tert-amyl-4-cresol | C17H28O

2,6-Di-tert-amyl-4-cresol

  • Molecular FormulaC17H28O
  • Average mass248.404 Da
  • Monoisotopic mass248.214020 Da
  • ChemSpider ID83077

More details:

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

2,6-Bis(1,1-dimethylpropyl)-4-methylphenol
2,6-Di-tert-amyl-4-cresol
4-Methyl-2,6-bis(2-methyl-2-butanyl)phenol [ACD/IUPAC Name]
4-Methyl-2,6-bis(2-methyl-2-butanyl)phenol [German] [ACD/IUPAC Name]
4-Méthyl-2,6-bis(2-méthyl-2-butanyl)phénol [French] [ACD/IUPAC Name]
4-Methyl-2,6-bis(2-methylbutan-2-yl)phenol
56103-67-4 [RN]
Phenol, 2,6-bis(1,1-dimethylpropyl)-4-methyl- [ACD/Index Name]
2,6-Bis-(1,1-dimethyl-propyl)-4-methyl-phenol
2,6-Di-tert-amyl-p-cresol
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 0.9±0.1 g/cm3
Boiling Point: 283.0±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 54.3±3.0 kJ/mol
Flash Point: 134.7±8.4 °C
Index of Refraction: 1.496
Molar Refractivity: 79.0±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 6.38
ACD/LogD (pH 5.5): 5.77
ACD/BCF (pH 5.5): 14371.69
ACD/KOC (pH 5.5): 32925.46
ACD/LogD (pH 7.4): 5.77
ACD/BCF (pH 7.4): 14371.63
ACD/KOC (pH 7.4): 32925.32
Polar Surface Area: 20 Å2
Polarizability: 31.3±0.5 10-24cm3
Surface Tension: 30.5±3.0 dyne/cm
Molar Volume: 270.5±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) =  6.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  324.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  100.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000316  (Modified Grain method)
    BP  (exp database):  283 deg C
    Subcooled liquid VP: 0.00173 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):  0.6747
       log Kow used: 6.01 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.98402 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.27E-006  atm-m3/mole
   Group Method:   6.74E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.531E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.01  (KowWin est)
  Log Kaw used:  -3.527  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.537
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4319
   Biowin2 (Non-Linear Model)     :   0.0773
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2075  (months      )
   Biowin4 (Primary Survey Model) :   3.1536  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3318
   Biowin6 (MITI Non-Linear Model):   0.1375
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7397
 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):  0.231 Pa (0.00173 mm Hg)
  Log Koa (Koawin est  ): 9.537
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.3E-005 
       Octanol/air (Koa) model:  0.000845 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00047 
       Mackay model           :  0.00104 
       Octanol/air (Koa) model:  0.0633 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  20.5864 E-12 cm3/molecule-sec
      Half-Life =     0.520 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.235 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.000754 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.09E+004
      Log Koc:  4.959 

 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 = 3.479 (BCF = 3011)
       log Kow used: 6.01 (estimated)

 Volatilization from Water:
    Henry LC:  6.74E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      138.5  hours   (5.772 days)
    Half-Life from Model Lake :       1643  hours   (68.47 days)

 Removal In Wastewater Treatment:
    Total removal:              92.20  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.42  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.135           12.5         1000       
   Water     2.99            1.44e+003    1000       
   Soil      37.1            2.88e+003    1000       
   Sediment  59.8            1.3e+004     0          
     Persistence Time: 3.76e+003 hr

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