ChemSpider 2D Image | 1-(3,5-Di-tert-butyl-2,6-dihydroxy-phenyl)-ethanone | C16H24O3

1-(3,5-Di-tert-butyl-2,6-dihydroxy-phenyl)-ethanone

  • Molecular FormulaC16H24O3
  • Average mass264.360 Da
  • Monoisotopic mass264.172546 Da
  • ChemSpider ID699344

More details:

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

1-(3,5-Di-tert-butyl-2,6-dihydroxy-phenyl)-ethanone
1-[2,6-Dihydroxy-3,5-bis(2-methyl-2-propanyl)phenyl]ethanon [German] [ACD/IUPAC Name]
1-[2,6-Dihydroxy-3,5-bis(2-methyl-2-propanyl)phenyl]ethanone [ACD/IUPAC Name]
1-[2,6-Dihydroxy-3,5-bis(2-méthyl-2-propanyl)phényl]éthanone [French] [ACD/IUPAC Name]
Ethanone, 1-[3,5-bis(1,1-dimethylethyl)-2,6-dihydroxyphenyl]- [ACD/Index Name]
1-(3,5-ditert-butyl-2,6-dihydroxyphenyl)ethanone
1-(3,5-di-tert-butyl-2,6-dihydroxyphenyl)ethanone
1-(3,5-ditert-butyl-2,6-dihydroxyphenyl)ethanone (en)
331840-62-1 [RN]
AC1LGPO5
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 00619745 [DBID]
BIM-0027331.P001 [DBID]
CBMicro_027364 [DBID]
ZINC00305489 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 310.4±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 57.3±3.0 kJ/mol
Flash Point: 155.8±23.0 °C
Index of Refraction: 1.524
Molar Refractivity: 76.8±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 5.66
ACD/LogD (pH 5.5): 5.11
ACD/BCF (pH 5.5): 4474.52
ACD/KOC (pH 5.5): 14282.26
ACD/LogD (pH 7.4): 5.11
ACD/BCF (pH 7.4): 4473.91
ACD/KOC (pH 7.4): 14280.34
Polar Surface Area: 58 Å2
Polarizability: 30.5±0.5 10-24cm3
Surface Tension: 36.8±3.0 dyne/cm
Molar Volume: 251.2±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) =  6.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  371.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  148.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.54E-007  (Modified Grain method)
    Subcooled liquid VP: 2.73E-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):  0.4742
       log Kow used: 6.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  718.26 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.12E-006  atm-m3/mole
   Group Method:   7.92E-013  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.130E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.09  (KowWin est)
  Log Kaw used:  -4.339  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.429
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4923
   Biowin2 (Non-Linear Model)     :   0.0559
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2810  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2166  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3182
   Biowin6 (MITI Non-Linear Model):   0.0960
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7153
 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):  0.000364 Pa (2.73E-006 mm Hg)
  Log Koa (Koawin est  ): 10.429
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00824 
       Octanol/air (Koa) model:  0.00659 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.229 
       Mackay model           :  0.397 
       Octanol/air (Koa) model:  0.345 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.2763 E-12 cm3/molecule-sec
      Half-Life =     3.265 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    39.176 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.313 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6702
      Log Koc:  3.826 

 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 = 2.696 (BCF = 497)
       log Kow used: 6.09 (estimated)

 Volatilization from Water:
    Henry LC:  1.12E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      851.6  hours   (35.48 days)
    Half-Life from Model Lake :       9427  hours   (392.8 days)

 Removal In Wastewater Treatment:
    Total removal:              92.50  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.73  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       0.403           78.4         1000       
   Water     3.44            900          1000       
   Soil      39.2            1.8e+003     1000       
   Sediment  57              8.1e+003     0          
     Persistence Time: 2.88e+003 hr

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