ChemSpider 2D Image | 2-Tert-Butyl-4,6-Dimethylphenol | C12H18O

2-Tert-Butyl-4,6-Dimethylphenol

  • Molecular FormulaC12H18O
  • Average mass178.271 Da
  • Monoisotopic mass178.135757 Da
  • ChemSpider ID15097

More details:






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

TOPANOL A
1879-09-0 [RN]
2-(1,1-DIMETHYLETHYL)-4,6-DIMETHYLPHENOL
2-(tert-Butyl)-4,6-dimethyl phenol
2,4-Dimethyl-6-(2-methyl-2-propanyl)phenol [ACD/IUPAC Name]
2,4-Dimethyl-6-(2-methyl-2-propanyl)phenol [German] [ACD/IUPAC Name]
2,4-Diméthyl-6-(2-méthyl-2-propanyl)phénol [French] [ACD/IUPAC Name]
2-Tert-Butyl-4,6-Dimethylphenol
Phenol, 2- (1,1-dimethylethyl)-4,6-dimethyl-
Phenol, 2-(1,1-dimethylethyl)-4,6-dimethyl- [ACD/Index Name]
More...

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

BRN 1941702 [DBID]
MFCD00002234 [DBID]
NSC 8130 [DBID]
NSC8130 [DBID]
ZINC01586423 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 249.0±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 50.6±3.0 kJ/mol
Flash Point: 111.7±0.0 °C
Index of Refraction: 1.512
Molar Refractivity: 56.2±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 4.09
ACD/LogD (pH 5.5): 3.69
ACD/BCF (pH 5.5): 378.90
ACD/KOC (pH 5.5): 2439.56
ACD/LogD (pH 7.4): 3.69
ACD/BCF (pH 7.4): 378.89
ACD/KOC (pH 7.4): 2439.50
Polar Surface Area: 20 Å2
Polarizability: 22.3±0.5 10-24cm3
Surface Tension: 32.2±3.0 dyne/cm
Molar Volume: 187.1±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) =  4.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  264.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  66.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0121  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  22.3 deg C
    BP  (exp database):  249 deg C
    VP  (exp database):  4.48E-02 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  29.64
       log Kow used: 4.52 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  138.95 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.76E-006  atm-m3/mole
   Group Method:   1.65E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  9.576E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.52  (KowWin est)
  Log Kaw used:  -4.143  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.663
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7039
   Biowin2 (Non-Linear Model)     :   0.6936
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4998  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3397  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4142
   Biowin6 (MITI Non-Linear Model):   0.3056
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5905
 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):  5.97 Pa (0.0448 mm Hg)
  Log Koa (Koawin est  ): 8.663
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.02E-007 
       Octanol/air (Koa) model:  0.000113 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.81E-005 
       Mackay model           :  4.02E-005 
       Octanol/air (Koa) model:  0.00896 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  21.0687 E-12 cm3/molecule-sec
      Half-Life =     0.508 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.092 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 2.92E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5228
      Log Koc:  3.718 

 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 = 2.328 (BCF = 212.8)
       log Kow used: 4.52 (estimated)

 Volatilization from Water:
    Henry LC:  1.65E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      475.1  hours   (19.8 days)
    Half-Life from Model Lake :       5295  hours   (220.6 days)

 Removal In Wastewater Treatment:
    Total removal:              57.10  percent
    Total biodegradation:        0.53  percent
    Total sludge adsorption:    56.54  percent
    Total to Air:                0.04  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.403           12.2         1000       
   Water     14.9            900          1000       
   Soil      73              1.8e+003     1000       
   Sediment  11.7            8.1e+003     0          
     Persistence Time: 1.21e+003 hr




                    

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