ChemSpider 2D Image | ethyl 3,5-ditert-butyl-4-hydroxybenzoate | C17H26O3

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

  • Molecular FormulaC17H26O3
  • Average mass278.387 Da
  • Monoisotopic mass278.188202 Da
  • ChemSpider ID66789

More details:

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

1620-64-0 [RN]
4-Hydroxy-3,5-bis(2-méthyl-2-propanyl)benzoate d'éthyle [French] [ACD/IUPAC Name]
Benzoic acid, 3,5-bis(1,1-dimethylethyl)-4-hydroxy-, ethyl ester [ACD/Index Name]
Benzoic acid, 3,5-di-tert-butyl-4-hydroxy-, ethyl ester
Ethyl 3,5-bis(1,1-dimethylethyl)-4-hydroxybenzoate
ethyl 3,5-ditert-butyl-4-hydroxybenzoate
Ethyl 3,5-di-tert-butyl-4-hydroxybenzoate
Ethyl 4-hydroxy-3,5-bis(2-methyl-2-propanyl)benzoate [ACD/IUPAC Name]
Ethyl-4-hydroxy-3,5-bis(2-methyl-2-propanyl)benzoat [German] [ACD/IUPAC Name]
3,5-Di-t-butyl-4-hydroxybenzoic acid ethyl ester
More...

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

CBDivE_015322 [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: 350.7±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 61.9±3.0 kJ/mol
Flash Point: 132.0±20.7 °C
Index of Refraction: 1.502
Molar Refractivity: 81.3±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 5.77
ACD/LogD (pH 5.5): 5.43
ACD/BCF (pH 5.5): 7877.36
ACD/KOC (pH 5.5): 21409.05
ACD/LogD (pH 7.4): 5.42
ACD/BCF (pH 7.4): 7765.58
ACD/KOC (pH 7.4): 21105.25
Polar Surface Area: 47 Å2
Polarizability: 32.2±0.5 10-24cm3
Surface Tension: 33.5±3.0 dyne/cm
Molar Volume: 275.6±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) =  5.46

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  351.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  123.52  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.28E-006  (Modified Grain method)
    Subcooled liquid VP: 3.14E-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):  1.361
       log Kow used: 5.46 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.72998 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.20E-008  atm-m3/mole
   Group Method:   1.44E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  8.828E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.46  (KowWin est)
  Log Kaw used:  -5.883  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.343
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5371
   Biowin2 (Non-Linear Model)     :   0.6450
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3563  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4079  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4958
   Biowin6 (MITI Non-Linear Model):   0.2743
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3017
 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):  0.00419 Pa (3.14E-005 mm Hg)
  Log Koa (Koawin est  ): 11.343
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000717 
       Octanol/air (Koa) model:  0.0541 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0252 
       Mackay model           :  0.0542 
       Octanol/air (Koa) model:  0.812 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   4.2779 E-12 cm3/molecule-sec
      Half-Life =     2.500 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    30.004 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.0397 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.229E+004
      Log Koc:  4.090 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.518E-003  L/mol-sec
  Kb Half-Life at pH 8:       8.724  years  
  Kb Half-Life at pH 7:      87.235  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.052 (BCF = 1127)
       log Kow used: 5.46 (estimated)

 Volatilization from Water:
    Henry LC:  1.44E-008 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 6.784E+004  hours   (2827 days)
    Half-Life from Model Lake : 7.402E+005  hours   (3.084E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              87.76  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    87.01  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       0.0669          60           1000       
   Water     5.82            900          1000       
   Soil      59.7            1.8e+003     1000       
   Sediment  34.4            8.1e+003     0          
     Persistence Time: 2.61e+003 hr

Click to predict properties on the Chemicalize site


Advertisement