ChemSpider 2D Image | 2,6-di-tert-butyl-4-ethylphenol | C16H26O

2,6-di-tert-butyl-4-ethylphenol

  • Molecular FormulaC16H26O
  • Average mass234.377 Da
  • Monoisotopic mass234.198364 Da
  • ChemSpider ID18924

More details:






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

2,6-DI(TERT-BUTYL)-4-ETHYLPHENOL
2,6-di-tert-butyl-4-ethylphenol
223-945-2 [EINECS]
4130-42-1 [RN]
4-Ethyl-2,6-bis(2-methyl-2-propanyl)phenol [ACD/IUPAC Name]
4-Ethyl-2,6-bis(2-methyl-2-propanyl)phenol [German] [ACD/IUPAC Name]
4-Éthyl-2,6-bis(2-méthyl-2-propanyl)phénol [French] [ACD/IUPAC Name]
MFCD00017366 [MDL number]
Phenol, 2,6-bis(1,1-dimethylethyl)-4-ethyl- [ACD/Index Name]
[4130-42-1]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

SV7OZ6J97M [DBID]
NSC 14453 [DBID]
NSC14453 [DBID]
UNII:SV7OZ6J97M [DBID]
UNII-SV7OZ6J97M [DBID]
ZINC01653028 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 0.9±0.1 g/cm3
Boiling Point: 272.0±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 53.1±3.0 kJ/mol
Flash Point: 124.1±8.4 °C
Index of Refraction: 1.498
Molar Refractivity: 74.5±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 5.85
ACD/LogD (pH 5.5): 5.43
ACD/BCF (pH 5.5): 7876.47
ACD/KOC (pH 5.5): 21408.42
ACD/LogD (pH 7.4): 5.43
ACD/BCF (pH 7.4): 7876.44
ACD/KOC (pH 7.4): 21408.35
Polar Surface Area: 20 Å2
Polarizability: 29.5±0.5 10-24cm3
Surface Tension: 30.1±3.0 dyne/cm
Molar Volume: 254.1±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) =  5.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  310.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  92.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00217  (Modified Grain method)
    MP  (exp database):  44 deg C
    BP  (exp database):  272 deg C
    Subcooled liquid VP: 0.00324 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):  2.115
       log Kow used: 5.52 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.1973 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.48E-006  atm-m3/mole
   Group Method:   5.23E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.164E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.52  (KowWin est)
  Log Kaw used:  -3.650  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.170
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4386
   Biowin2 (Non-Linear Model)     :   0.0928
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2385  (months      )
   Biowin4 (Primary Survey Model) :   3.1739  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1779
   Biowin6 (MITI Non-Linear Model):   0.0628
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6213
 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):  0.432 Pa (0.00324 mm Hg)
  Log Koa (Koawin est  ): 9.170
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.94E-006 
       Octanol/air (Koa) model:  0.000363 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000251 
       Mackay model           :  0.000555 
       Octanol/air (Koa) model:  0.0282 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  18.4347 E-12 cm3/molecule-sec
      Half-Life =     0.580 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.963 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.000403 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.451E+004
      Log Koc:  4.648 

 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 = 3.101 (BCF = 1261)
       log Kow used: 5.52 (estimated)

 Volatilization from Water:
    Henry LC:  5.23E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:        173  hours   (7.206 days)
    Half-Life from Model Lake :       2015  hours   (83.96 days)

 Removal In Wastewater Treatment:
    Total removal:              88.53  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    87.77  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.191           13.9         1000       
   Water     5.27            1.44e+003    1000       
   Soil      47.6            2.88e+003    1000       
   Sediment  46.9            1.3e+004     0          
     Persistence Time: 2.93e+003 hr




                    

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