ChemSpider 2D Image | para-Methylbenzyl dimethyl carbinol | C11H16O

para-Methylbenzyl dimethyl carbinol

  • Molecular FormulaC11H16O
  • Average mass164.244 Da
  • Monoisotopic mass164.120117 Da
  • ChemSpider ID80045

More details:

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

20834-59-7 [RN]
244-072-3 [EINECS]
2-Methyl-1-(4-methylphenyl)-2-propanol [ACD/IUPAC Name]
2-Methyl-1-(4-methylphenyl)-2-propanol [German] [ACD/IUPAC Name]
2-Méthyl-1-(4-méthylphényl)-2-propanol [French] [ACD/IUPAC Name]
2-Methyl-1-(4-methylphenyl)propan-2-ol
Benzeneethanol, α,α,4-trimethyl- [ACD/Index Name]
Benzeneethanol, α,α,4-trimethyl-
para-Methylbenzyl dimethyl carbinol
Phenethyl alcohol, p,α,α-trimethyl-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD00021809 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 240.8±8.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 50.5±3.0 kJ/mol
Flash Point: 107.6±3.7 °C
Index of Refraction: 1.520
Molar Refractivity: 51.4±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.52
ACD/LogD (pH 5.5): 2.68
ACD/BCF (pH 5.5): 64.37
ACD/KOC (pH 5.5): 685.91
ACD/LogD (pH 7.4): 2.68
ACD/BCF (pH 7.4): 64.37
ACD/KOC (pH 7.4): 685.91
Polar Surface Area: 20 Å2
Polarizability: 20.4±0.5 10-24cm3
Surface Tension: 35.6±3.0 dyne/cm
Molar Volume: 169.1±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) =  2.99

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  246.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  36.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00302  (Modified Grain method)
    Subcooled liquid VP: 0.00384 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):  597.8
       log Kow used: 2.98 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  882.59 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.61E-007  atm-m3/mole
   Group Method:   2.34E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.092E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.99  (KowWin est)
  Log Kaw used:  -4.639  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.629
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5948
   Biowin2 (Non-Linear Model)     :   0.5268
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4744  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3203  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3106
   Biowin6 (MITI Non-Linear Model):   0.2469
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5326
 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):  0.512 Pa (0.00384 mm Hg)
  Log Koa (Koawin est  ): 7.629
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.86E-006 
       Octanol/air (Koa) model:  1.04E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000212 
       Mackay model           :  0.000469 
       Octanol/air (Koa) model:  0.000835 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  11.0603 E-12 cm3/molecule-sec
      Half-Life =     0.967 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    11.605 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00034 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  103.2
      Log Koc:  2.014 

 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 = 1.598 (BCF = 39.67)
       log Kow used: 2.98 (estimated)

 Volatilization from Water:
    Henry LC:  2.34E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       3208  hours   (133.7 days)
    Half-Life from Model Lake :  3.51E+004  hours   (1463 days)

 Removal In Wastewater Treatment:
    Total removal:               5.62  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.48  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       0.553           23.2         1000       
   Water     17.5            900          1000       
   Soil      81.5            1.8e+003     1000       
   Sediment  0.39            8.1e+003     0          
     Persistence Time: 1.18e+003 hr

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