ChemSpider 2D Image | SK1578400 | C11H16O

SK1578400

  • Molecular FormulaC11H16O
  • Average mass164.244 Da
  • Monoisotopic mass164.120117 Da
  • ChemSpider ID7101

More details:

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

202-651-8 [EINECS]
2-Methyl-4-(1,1-dimethylethyl) phenol
2-Methyl-4-(2-methyl-2-propanyl)phenol [ACD/IUPAC Name]
2-Methyl-4-(2-methyl-2-propanyl)phenol [German] [ACD/IUPAC Name]
2-Méthyl-4-(2-méthyl-2-propanyl)phénol [French] [ACD/IUPAC Name]
4-(t-butyl)-2-cresol
4-(tert-butyl)-2-methylphenol
4-tert-Butyl-2-methyl-phenol
4-Tert-Butyl-2-Methylphenol
4-tert-butyl-o-cresol
More...

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

1817502 [DBID]
20330_FLUKA [DBID]
BRN 1817502 [DBID]
NCIOpen2_001766 [DBID]
NSC 8477 [DBID]
NSC8477 [DBID]
NSC98355 [DBID]
  • Experimental Physico-chemical Properties
  • Gas Chromatography

    • Retention Index (Kovats):

      1341 (estimated with error: 70) NIST Spectra mainlib_6037

    • Retention Index (Linear):

      1333.6 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; Heat rate: 8 K/min; Start T: 35 C; End T: 300 C; CAS no: 98271; Active phase: OV-1; Data type: Linear RI; Authors: Gautzsch, R.; Zinn, P., Use of incremental models to estimate the retention indexes of aromatic compounds, Chromatographia, 43(3/4), 1996, 163-176.) NIST Spectra nist ri

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

Density: 1.0±0.1 g/cm3
Boiling Point: 244.6±9.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 50.1±3.0 kJ/mol
Flash Point: 109.9±7.2 °C
Index of Refraction: 1.513
Molar Refractivity: 51.3±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.63
ACD/LogD (pH 5.5): 3.67
ACD/BCF (pH 5.5): 364.86
ACD/KOC (pH 5.5): 2374.49
ACD/LogD (pH 7.4): 3.67
ACD/BCF (pH 7.4): 364.59
ACD/KOC (pH 7.4): 2372.75
Polar Surface Area: 20 Å2
Polarizability: 20.4±0.5 10-24cm3
Surface Tension: 32.5±3.0 dyne/cm
Molar Volume: 170.8±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) =  3.97

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  247.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  51.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0217  (Modified Grain method)
    MP  (exp database):  27.5 deg C
    BP  (exp database):  237 deg C
    VP  (exp database):  2.82E-02 mm Hg at 25 deg C
    Subcooled liquid VP: 0.0299 mm Hg (25 deg C, exp database VP )

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  101.3
       log Kow used: 3.97 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  429.17 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.60E-006  atm-m3/mole
   Group Method:   1.54E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.630E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.97  (KowWin est)
  Log Kaw used:  -4.184  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.154
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6559
   Biowin2 (Non-Linear Model)     :   0.6080
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6056  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4285  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4227
   Biowin6 (MITI Non-Linear Model):   0.3537
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3142
 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):  3.99 Pa (0.0299 mm Hg)
  Log Koa (Koawin est  ): 8.154
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.53E-007 
       Octanol/air (Koa) model:  3.5E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.72E-005 
       Mackay model           :  6.02E-005 
       Octanol/air (Koa) model:  0.00279 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  49.7896 E-12 cm3/molecule-sec
      Half-Life =     0.215 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.578 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 4.37E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3162
      Log Koc:  3.500 

 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 = 2.357 (BCF = 227.3)
       log Kow used: 3.97 (estimated)

 Volatilization from Water:
    Henry LC:  1.54E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      488.6  hours   (20.36 days)
    Half-Life from Model Lake :       5437  hours   (226.5 days)

 Removal In Wastewater Treatment:
    Total removal:              28.76  percent
    Total biodegradation:        0.31  percent
    Total sludge adsorption:    28.39  percent
    Total to Air:                0.06  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.209           5.16         1000       
   Water     17              900          1000       
   Soil      79.1            1.8e+003     1000       
   Sediment  3.74            8.1e+003     0          
     Persistence Time: 1.1e+003 hr

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