methyl 3,5-ditert-butyl-4-hydroxybenzoate

Molecular FormulaC₁₆H₂₄O₃
Average mass264.360 Da
Monoisotopic mass264.172546 Da
ChemSpider ID68160

More details:

Names and Synonyms
Database ID(s)

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

2511-22-0 [RN]

3,5-Bis(1,1-dimethylethyl)-4-hydroxy-benzoic acid ethyl ester

4-Hydroxy-3,5-bis(2-méthyl-2-propanyl)benzoate de méthyle [French] [ACD/IUPAC Name]

Benzoic acid, 3,5-bis(1,1-dimethylethyl)-4-hydroxy-, methyl ester [ACD/Index Name]

Benzoic acid, 3,5-di-tert-butyl-4-hydroxy-, methyl ester

Methyl 3,5-bis(1,1-dimethylethyl)-4-hydroxybenzoate

methyl 3,5-ditert-butyl-4-hydroxybenzoate

METHYL 3,5-DI-TERT-BUTYL-4-HYDROXYBENZOATE

Methyl 4-hydroxy-3,5-bis(2-methyl-2-propanyl)benzoate [ACD/IUPAC Name]

Methyl-4-hydroxy-3,5-bis(2-methyl-2-propanyl)benzoat [German] [ACD/IUPAC Name]

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

ZINC00394586 [DBID]

Experimental data
Predicted - ACD/Labs
Predicted - EPISuite
Predicted - ChemAxon
Predicted - Mcule

Experimental Physico-chemical Properties

Experimental Melting Point:

Miscellaneous

Safety:

Gas Chromatography

Retention Index (Kovats):

1935 (estimated with error: 89) NIST Spectra mainlib_352483, replib_215406

Retention Index (Normal Alkane):

Retention Index (Linear):

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

Density:	1.0±0.1 g/cm³
Boiling Point:	334.8±42.0 °C at 760 mmHg
Vapour Pressure:	0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization:	60.1±3.0 kJ/mol
Flash Point:	126.4±20.7 °C
Index of Refraction:	1.504
Molar Refractivity:	76.7±0.3 cm³
#H bond acceptors:	3
#H bond donors:	1
#Freely Rotating Bonds:	4
#Rule of 5 Violations:	1

ACD/LogP:	5.24
ACD/LogD (pH 5.5):	5.10
ACD/BCF (pH 5.5):	4399.91
ACD/KOC (pH 5.5):	14110.58
ACD/LogD (pH 7.4):	5.09
ACD/BCF (pH 7.4):	4330.18
ACD/KOC (pH 7.4):	13886.95
Polar Surface Area:	47 Å²
Polarizability:	30.4±0.5 10^-24cm³
Surface Tension:	33.5±3.0 dyne/cm
Molar Volume:	259.1±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) =  4.97

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  340.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  115.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8E-006  (Modified Grain method)
    Subcooled liquid VP: 6.28E-005 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):  4.294
       log Kow used: 4.97 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.3871 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.41E-008  atm-m3/mole
   Group Method:   1.07E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  6.481E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.97  (KowWin est)
  Log Kaw used:  -6.006  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.976
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5438
   Biowin2 (Non-Linear Model)     :   0.6892
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3873  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4281  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4882
   Biowin6 (MITI Non-Linear Model):   0.2694
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3277
 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):  0.00837 Pa (6.28E-005 mm Hg)
  Log Koa (Koawin est  ): 10.976
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000358 
       Octanol/air (Koa) model:  0.0232 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0128 
       Mackay model           :  0.0279 
       Octanol/air (Koa) model:  0.65 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.8023 E-12 cm3/molecule-sec
      Half-Life =     3.817 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    45.802 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.0203 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6664
      Log Koc:  3.824 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.666E-003  L/mol-sec
  Kb Half-Life at pH 8:       8.239  years  
  Kb Half-Life at pH 7:      82.393  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.674 (BCF = 471.6)
       log Kow used: 4.97 (estimated)

 Volatilization from Water:
    Henry LC:  1.07E-008 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 8.897E+004  hours   (3707 days)
    Half-Life from Model Lake : 9.707E+005  hours   (4.045E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              76.73  percent
    Total biodegradation:        0.67  percent
    Total sludge adsorption:    76.06  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       0.0623          91.6         1000       
   Water     8.45            900          1000       
   Soil      73.4            1.8e+003     1000       
   Sediment  18.1            8.1e+003     0          
     Persistence Time: 2.16e+003 hr

Click to predict properties on the Chemicalize site

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methyl 3,5-ditert-butyl-4-hydroxybenzoate

More details:

Experimental Melting Point:

Safety:

Retention Index (Kovats):

Retention Index (Normal Alkane):

Retention Index (Linear):

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