ChemSpider 2D Image | 2,4-di-tert-butylphenolate | C14H21O

2,4-di-tert-butylphenolate

  • Molecular FormulaC14H21O
  • Average mass205.316 Da
  • Monoisotopic mass205.159790 Da
  • ChemSpider ID11483298

  • Charge - Charge

More details:

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

2,4-Bis(2-methyl-2-propanyl)phenolat [German] [ACD/IUPAC Name]
2,4-Bis(2-methyl-2-propanyl)phenolate [ACD/IUPAC Name]
2,4-Bis(2-méthyl-2-propanyl)phénolate [French] [ACD/IUPAC Name]
2,4-di-tert-butylphenolate
Phenol, 2,4-bis(1,1-dimethylethyl)-, ion(1-) [ACD/Index Name]

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

Density:
Boiling Point: 265.5±9.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 52.4±3.0 kJ/mol
Flash Point: 115.0±0.0 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 4.86
ACD/LogD (pH 5.5): 4.72
ACD/BCF (pH 5.5): 2279.83
ACD/KOC (pH 5.5): 8814.20
ACD/LogD (pH 7.4): 4.72
ACD/BCF (pH 7.4): 2279.68
ACD/KOC (pH 7.4): 8813.59
Polar Surface Area: 23 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) =  5.33
    Log Kow (Exper. database match) =  5.19
       Exper. Ref:  Chem Inspect Test Inst (1992)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  281.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  76.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00267  (Modified Grain method)
    MP  (exp database):  56.5 deg C
    BP  (exp database):  263.5 deg C
    VP  (exp database):  4.77E-03 mm Hg at 25 deg C
    Subcooled liquid VP: 0.00977 mm Hg (25 deg C, exp database VP )

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  5.704
       log Kow used: 5.19 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  35 mg/L (25 deg C)
        Exper. Ref:  CHEM INSPECT TEST INST (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  32.493 mg/L
    Wat Sol (Exper. database match) =  35.00
       Exper. Ref:  CHEM INSPECT TEST INST (1992)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.74E-006  atm-m3/mole
   Group Method:   3.15E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.271E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.19  (exp database)
  Log Kaw used:  -3.816  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.006
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3973
   Biowin2 (Non-Linear Model)     :   0.0788
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3753  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2829  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3249
   Biowin6 (MITI Non-Linear Model):   0.1588
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5154
 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):  1.3 Pa (0.00977 mm Hg)
  Log Koa (Koawin est  ): 9.006
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.3E-006 
       Octanol/air (Koa) model:  0.000249 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  8.32E-005 
       Mackay model           :  0.000184 
       Octanol/air (Koa) model:  0.0195 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  49.1082 E-12 cm3/molecule-sec
      Half-Life =     0.218 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.614 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.000134 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.393E+004
      Log Koc:  4.144 

 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 = 2.846 (BCF = 701.9)
       log Kow used: 5.19 (expkow database)

 Volatilization from Water:
    Henry LC:  3.15E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      268.4  hours   (11.19 days)
    Half-Life from Model Lake :       3049  hours   (127 days)

 Removal In Wastewater Treatment:
    Total removal:              82.89  percent
    Total biodegradation:        0.71  percent
    Total sludge adsorption:    82.16  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.151           5.23         1000       
   Water     9.94            900          1000       
   Soil      55.8            1.8e+003     1000       
   Sediment  34.1            8.1e+003     0          
     Persistence Time: 1.56e+003 hr

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