ChemSpider 2D Image | tert-butyl 4-hydroxybenzoate | C11H14O3

tert-butyl 4-hydroxybenzoate

  • Molecular FormulaC11H14O3
  • Average mass194.227 Da
  • Monoisotopic mass194.094299 Da
  • ChemSpider ID105128

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

1,1-Dimethylethyl 4-hydroxybenzoate
247-272-9 [EINECS]
25804-49-3 [RN]
2-Methyl-2-propanyl 4-hydroxybenzoate [ACD/IUPAC Name]
2-Methyl-2-propanyl-4-hydroxybenzoat [German] [ACD/IUPAC Name]
4-Hydroxybenzoate de 2-méthyl-2-propanyle [French] [ACD/IUPAC Name]
Benzoic acid, 4-hydroxy-, 1,1-dimethylethyl ester [ACD/Index Name]
MFCD09953072 [MDL number]
tert-butyl 4-hydroxybenzoate
[25804-49-3] [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

B8SS68TDWJ [DBID]
CCRIS 4693 [DBID]
UNII:B8SS68TDWJ [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 295.6±13.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 55.7±3.0 kJ/mol
    Flash Point: 121.5±12.6 °C
    Index of Refraction: 1.525
    Molar Refractivity: 53.8±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.09
    ACD/LogD (pH 5.5): 3.17
    ACD/BCF (pH 5.5): 150.43
    ACD/KOC (pH 5.5): 1258.72
    ACD/LogD (pH 7.4): 3.11
    ACD/BCF (pH 7.4): 132.02
    ACD/KOC (pH 7.4): 1104.68
    Polar Surface Area: 47 Å2
    Polarizability: 21.3±0.5 10-24cm3
    Surface Tension: 40.2±3.0 dyne/cm
    Molar Volume: 175.3±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) =  3.36

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  285.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  76.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000499  (Modified Grain method)
    Subcooled liquid VP: 0.00153 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):  240.9
       log Kow used: 3.36 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  327.04 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.45E-009  atm-m3/mole
   Group Method:   6.43E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.294E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.36  (KowWin est)
  Log Kaw used:  -6.462  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.822
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7611
   Biowin2 (Non-Linear Model)     :   0.9711
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7544  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6827  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6440
   Biowin6 (MITI Non-Linear Model):   0.6880
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1340
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.204 Pa (0.00153 mm Hg)
  Log Koa (Koawin est  ): 9.822
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.47E-005 
       Octanol/air (Koa) model:  0.00163 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000531 
       Mackay model           :  0.00118 
       Octanol/air (Koa) model:  0.115 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  31.0227 E-12 cm3/molecule-sec
      Half-Life =     0.345 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.137 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.000853 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  511
      Log Koc:  2.708 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.294E-003  L/mol-sec
  Kb Half-Life at pH 8:       9.576  years  
  Kb Half-Life at pH 7:      95.762  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.886 (BCF = 76.98)
       log Kow used: 3.36 (estimated)

 Volatilization from Water:
    Henry LC:  6.43E-009 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.269E+005  hours   (5288 days)
    Half-Life from Model Lake : 1.384E+006  hours   (5.769E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              10.22  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:    10.06  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0969          8.28         1000       
   Water     17.4            360          1000       
   Soil      82              720          1000       
   Sediment  0.581           3.24e+003    0          
     Persistence Time: 720 hr

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