ChemSpider 2D Image | 4-Hydroxy-3,5-bis(2-methyl-2-propanyl)benzoate | C15H21O3

4-Hydroxy-3,5-bis(2-methyl-2-propanyl)benzoate

  • Molecular FormulaC15H21O3
  • Average mass249.326 Da
  • Monoisotopic mass249.149612 Da
  • ChemSpider ID3339787

  • Charge - Charge

More details:

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

4-Hydroxy-3,5-bis(2-methyl-2-propanyl)benzoat [German] [ACD/IUPAC Name]
4-Hydroxy-3,5-bis(2-methyl-2-propanyl)benzoate [ACD/IUPAC Name]
4-Hydroxy-3,5-bis(2-méthyl-2-propanyl)benzoate [French] [ACD/IUPAC Name]
benzoato, 3,5-bis(1,1-dimethylethyl)-4-hydroxy-, ion(1-)
Benzoic acid, 3,5-bis(1,1-dimethylethyl)-4-hydroxy-, ion(1-) [ACD/Index Name]
1421-49-4 [RN]
3,5-Di-tert-butyl-4-hydroxybenzoate

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

ZINC00157888 [DBID]

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

Density:
Boiling Point: 340.6±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 61.7±3.0 kJ/mol
Flash Point: 174.0±24.4 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.80
ACD/LogD (pH 5.5): 3.68
ACD/BCF (pH 5.5): 202.37
ACD/KOC (pH 5.5): 763.80
ACD/LogD (pH 7.4): 2.03
ACD/BCF (pH 7.4): 4.50
ACD/KOC (pH 7.4): 16.98
Polar Surface Area: 60 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  4.36

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  373.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  146.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.06E-007  (Modified Grain method)
    MP  (exp database):  206-209 deg C
    Subcooled liquid VP: 8.73E-006 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):  16.82
       log Kow used: 4.36 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.8543 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.52E-011  atm-m3/mole
   Group Method:   2.68E-011  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.076E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.36  (KowWin est)
  Log Kaw used:  -8.512  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.872
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5532
   Biowin2 (Non-Linear Model)     :   0.3404
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3660  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2271  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5627
   Biowin6 (MITI Non-Linear Model):   0.3513
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1544
 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):  0.00116 Pa (8.73E-006 mm Hg)
  Log Koa (Koawin est  ): 12.872
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00258 
       Octanol/air (Koa) model:  1.83 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0852 
       Mackay model           :  0.171 
       Octanol/air (Koa) model:  0.993 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.4411 E-12 cm3/molecule-sec
      Half-Life =     3.108 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    37.299 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.128 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1246
      Log Koc:  3.095 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 4.36 (estimated)

 Volatilization from Water:
    Henry LC:  2.68E-011 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 3.457E+007  hours   (1.44E+006 days)
    Half-Life from Model Lake : 3.771E+008  hours   (1.571E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              48.51  percent
    Total biodegradation:        0.46  percent
    Total sludge adsorption:    48.05  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       0.000288        74.6         1000       
   Water     10.3            900          1000       
   Soil      84              1.8e+003     1000       
   Sediment  5.63            8.1e+003     0          
     Persistence Time: 1.95e+003 hr

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