ChemSpider 2D Image | PALMITYL 3,5-DI-TERT-BUTYL-4-HYDROXYBENZOATE | C31H54O3

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

  • Molecular FormulaC31H54O3
  • Average mass474.759 Da
  • Monoisotopic mass474.407288 Da
  • ChemSpider ID85384

More details:

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

267-342-2 [EINECS]
3,5-Di-tert-butyl-4-hydroxybenzoic acid hexadecyl ester
4-Hydroxy-3,5-bis(2-méthyl-2-propanyl)benzoate d'hexadécyle [French] [ACD/IUPAC Name]
67845-93-6 [RN]
Benzoic acid, 3,5-bis(1,1-dimethylethyl)-4-hydroxy-, hexadecyl ester [ACD/Index Name]
hexadecyl 3,5-bis(tert-butyl)-4-hydroxybenzoate
Hexadecyl 3,5-bis-tert-butyl-4-hydroxybenzoate
Hexadecyl 3,5-di-tert-butyl-4-hydroxybenzoate
Hexadecyl 4-hydroxy-3,5-bis(2-methyl-2-propanyl)benzoate [ACD/IUPAC Name]
Hexadecyl-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

S43L542RUG [DBID]
UNII:S43L542RUG [DBID]
UNII-S43L542RUG [DBID]

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

    Density: 0.9±0.1 g/cm3
    Boiling Point: 539.2±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 84.7±3.0 kJ/mol
    Flash Point: 191.3±22.9 °C
    Index of Refraction: 1.489
    Molar Refractivity: 146.2±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 19
    #Rule of 5 Violations: 1
    ACD/LogP: 13.21
    ACD/LogD (pH 5.5): 12.60
    ACD/BCF (pH 5.5): 1000000.00
    ACD/KOC (pH 5.5): 10000000.00
    ACD/LogD (pH 7.4): 12.60
    ACD/BCF (pH 7.4): 1000000.00
    ACD/KOC (pH 7.4): 10000000.00
    Polar Surface Area: 47 Å2
    Polarizability: 57.9±0.5 10-24cm3
    Surface Tension: 33.6±3.0 dyne/cm
    Molar Volume: 506.7±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) =  12.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  514.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  219.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.2E-011  (Modified Grain method)
    Subcooled liquid VP: 1.43E-009 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):  1.16e-007
       log Kow used: 12.33 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.7477e-007 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.69E-006  atm-m3/mole
   Group Method:   1.81E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  6.462E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  12.33  (KowWin est)
  Log Kaw used:  -4.161  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.491
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5521
   Biowin2 (Non-Linear Model)     :   0.4139
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2207  (months      )
   Biowin4 (Primary Survey Model) :   3.3936  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6034
   Biowin6 (MITI Non-Linear Model):   0.3477
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2555
 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):  1.91E-007 Pa (1.43E-009 mm Hg)
  Log Koa (Koawin est  ): 16.491
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  15.7 
       Octanol/air (Koa) model:  7.6E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  24.1400 E-12 cm3/molecule-sec
      Half-Life =     0.443 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.317 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.479E+007
      Log Koc:  7.811 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  9.517E-004  L/mol-sec
  Kb Half-Life at pH 8:      23.078  years  
  Kb Half-Life at pH 7:     230.777  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 12.33 (estimated)

 Volatilization from Water:
    Henry LC:  1.81E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:        707  hours   (29.46 days)
    Half-Life from Model Lake :       7896  hours   (329 days)

 Removal In Wastewater Treatment:
    Total removal:              94.04  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.26  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       0.0618          10.6         1000       
   Water     1.31            1.44e+003    1000       
   Soil      33.9            2.88e+003    1000       
   Sediment  64.7            1.3e+004     0          
     Persistence Time: 5.13e+003 hr

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