ChemSpider 2D Image | 4-tert-Butylbenzyl alcohol | C11H16O

4-tert-Butylbenzyl alcohol

  • Molecular FormulaC11H16O
  • Average mass164.244 Da
  • Monoisotopic mass164.120117 Da
  • ChemSpider ID12842

More details:

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

(4-Tert-Butylphenyl)Methanol
[4-(2-Methyl-2-propanyl)phenyl]methanol [ACD/IUPAC Name]
[4-(2-Methyl-2-propanyl)phenyl]methanol [German] [ACD/IUPAC Name]
[4-(2-Méthyl-2-propanyl)phényl]méthanol [French] [ACD/IUPAC Name]
212-894-1 [EINECS]
4-tert-Butylbenzyl alcohol
877-65-6 [RN]
Benzenemethanol, 4-(1,1-dimethylethyl)- [ACD/Index Name]
p-tert-Butylbenzyl alcohol
Q1R DX1&1&1 [WLN]
More...

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

MFCD00004662 [DBID]
184268_ALDRICH [DBID]
AI3-21419 [DBID]
CCRIS 4693 [DBID]
ZINC02040252 [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: 250.3±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 51.5±3.0 kJ/mol
Flash Point: 104.8±3.7 °C
Index of Refraction: 1.513
Molar Refractivity: 51.1±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.72
ACD/LogD (pH 5.5): 2.81
ACD/BCF (pH 5.5): 80.61
ACD/KOC (pH 5.5): 805.74
ACD/LogD (pH 7.4): 2.81
ACD/BCF (pH 7.4): 80.61
ACD/KOC (pH 7.4): 805.74
Polar Surface Area: 20 Å2
Polarizability: 20.3±0.5 10-24cm3
Surface Tension: 33.5±3.0 dyne/cm
Molar Volume: 169.9±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):  260.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  40.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00118  (Modified Grain method)
    BP  (exp database):  140 @ 20 mm Hg deg C
    Subcooled liquid VP: 0.00164 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:
       Benzyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.61E-007  atm-m3/mole
   Group Method:   1.02E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.266E-007 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)         :   0.6442
   Biowin2 (Non-Linear Model)     :   0.5177
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7841  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5868  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4307
   Biowin6 (MITI Non-Linear Model):   0.4016
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0068
 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):  0.219 Pa (0.00164 mm Hg)
  Log Koa (Koawin est  ): 7.629
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.37E-005 
       Octanol/air (Koa) model:  1.04E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000495 
       Mackay model           :  0.0011 
       Octanol/air (Koa) model:  0.000835 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   9.7233 E-12 cm3/molecule-sec
      Half-Life =     1.100 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    13.200 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000796 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  111.8
      Log Koc:  2.048 

 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 = 0.948 (BCF = 8.881)
       log Kow used: 2.98 (estimated)

 Volatilization from Water:
    Henry LC:  1.02E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       7358  hours   (306.6 days)
    Half-Life from Model Lake : 8.037E+004  hours   (3349 days)

 Removal In Wastewater Treatment:
    Total removal:               5.61  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       0.91            26.4         1000       
   Water     20.8            360          1000       
   Soil      78              720          1000       
   Sediment  0.341           3.24e+003    0          
     Persistence Time: 592 hr

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