ChemSpider 2D Image | 3,5-DI-TERT-BUTYL-4-HYDROXYACETOPHENONE | C16H24O2

3,5-DI-TERT-BUTYL-4-HYDROXYACETOPHENONE

  • Molecular FormulaC16H24O2
  • Average mass248.361 Da
  • Monoisotopic mass248.177628 Da
  • ChemSpider ID535622

More details:






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

1-(3,5-di-tert-butyl-4-hydroxyphenyl)ethanone
1-[4-Hydroxy-3,5-bis(2-methyl-2-propanyl)phenyl]ethanon [German] [ACD/IUPAC Name]
1-[4-Hydroxy-3,5-bis(2-methyl-2-propanyl)phenyl]ethanone [ACD/IUPAC Name]
1-[4-Hydroxy-3,5-bis(2-méthyl-2-propanyl)phényl]éthanone [French] [ACD/IUPAC Name]
3,5-DI-TERT-BUTYL-4-HYDROXYACETOPHENONE
Ethanone, 1-[3,5-bis(1,1-dimethylethyl)-4-hydroxyphenyl]- [ACD/Index Name]
[14035-33-7]
1-(3,5-di-tert-butyl-4-hydroxyphenyl)ethan-1-one
1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone
1-(3,5-Di-tert-butyl-4-hydroxy-phenyl)-ethanone
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AE-641/00693050 [DBID]
BIM-0019131.P001 [DBID]
CBMicro_019190 [DBID]
CCRIS 4693 [DBID]
ZINC00067665 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.0±0.1 g/cm3
Boiling Point: 308.2±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 57.1±3.0 kJ/mol
Flash Point: 130.3±19.1 °C
Index of Refraction: 1.505
Molar Refractivity: 74.9±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.80
ACD/LogD (pH 5.5): 4.83
ACD/BCF (pH 5.5): 2752.99
ACD/KOC (pH 5.5): 10086.48
ACD/LogD (pH 7.4): 4.81
ACD/BCF (pH 7.4): 2639.38
ACD/KOC (pH 7.4): 9670.22
Polar Surface Area: 37 Å2
Polarizability: 29.7±0.5 10-24cm3
Surface Tension: 32.5±3.0 dyne/cm
Molar Volume: 252.8±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) =  4.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  336.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  115.86  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.85E-006  (Modified Grain method)
    Subcooled liquid VP: 7.79E-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):  25.6
       log Kow used: 4.16 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  116.77 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.81E-009  atm-m3/mole
   Group Method:   6.43E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.257E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.16  (KowWin est)
  Log Kaw used:  -6.555  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.715
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3841
   Biowin2 (Non-Linear Model)     :   0.0291
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2600  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2000  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3098
   Biowin6 (MITI Non-Linear Model):   0.1045
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8914
 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):  0.0104 Pa (7.79E-005 mm Hg)
  Log Koa (Koawin est  ): 10.715
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000289 
       Octanol/air (Koa) model:  0.0127 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0103 
       Mackay model           :  0.0226 
       Octanol/air (Koa) model:  0.505 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.9919 E-12 cm3/molecule-sec
      Half-Life =     2.679 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    32.153 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.0165 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3971
      Log Koc:  3.599 

 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 = 1.215 (BCF = 16.41)
       log Kow used: 4.16 (estimated)

 Volatilization from Water:
    Henry LC:  6.43E-009 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.435E+005  hours   (5979 days)
    Half-Life from Model Lake : 1.566E+006  hours   (6.523E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              37.86  percent
    Total biodegradation:        0.38  percent
    Total sludge adsorption:    37.48  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       0.0444          64.3         1000       
   Water     10.9            900          1000       
   Soil      85.3            1.8e+003     1000       
   Sediment  3.73            8.1e+003     0          
     Persistence Time: 1.87e+003 hr




                    

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