ChemSpider 2D Image | 1-(3,5-di-tert-butylphenyl)ethanone | C16H24O

1-(3,5-di-tert-butylphenyl)ethanone

  • Molecular FormulaC16H24O
  • Average mass232.361 Da
  • Monoisotopic mass232.182709 Da
  • ChemSpider ID8689179

More details:






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

1-(3,5-di-tert-butylphenyl)ethanone
1-[3,5-Bis(2-methyl-2-propanyl)phenyl]ethanon [German] [ACD/IUPAC Name]
1-[3,5-Bis(2-methyl-2-propanyl)phenyl]ethanone [ACD/IUPAC Name]
1-[3,5-Bis(2-méthyl-2-propanyl)phényl]éthanone [French] [ACD/IUPAC Name]
Ethanone, 1-[3,5-bis(1,1-dimethylethyl)phenyl]- [ACD/Index Name]
[NO NAME]
1-(3,5-di-tert-butylphenyl)ethan-1-one
1-(3,5-ditert-butylphenyl)ethanone
1-(3,5-Di-tert-butyl-phenyl)-ethanone
1756-31-6 [RN]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 0.9±0.1 g/cm3
Boiling Point: 267.0±9.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 50.5±3.0 kJ/mol
Flash Point: 102.1±13.7 °C
Index of Refraction: 1.486
Molar Refractivity: 73.1±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 5.04
ACD/LogD (pH 5.5): 5.05
ACD/BCF (pH 5.5): 4081.49
ACD/KOC (pH 5.5): 13372.66
ACD/LogD (pH 7.4): 5.05
ACD/BCF (pH 7.4): 4081.49
ACD/KOC (pH 7.4): 13372.66
Polar Surface Area: 17 Å2
Polarizability: 29.0±0.5 10-24cm3
Surface Tension: 28.7±3.0 dyne/cm
Molar Volume: 254.3±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) =  5.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  295.77  (Adapted Stein & Brown method)
    Melting Pt (deg C):  73.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000845  (Modified Grain method)
    Subcooled liquid VP: 0.00244 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):  0.6024
       log Kow used: 5.49 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.8434 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.54E-005  atm-m3/mole
   Group Method:   5.23E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.289E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.49  (KowWin est)
  Log Kaw used:  -2.573  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.063
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2759
   Biowin2 (Non-Linear Model)     :   0.0149
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2389  (months      )
   Biowin4 (Primary Survey Model) :   3.1834  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3013
   Biowin6 (MITI Non-Linear Model):   0.1136
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0676
 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):  0.325 Pa (0.00244 mm Hg)
  Log Koa (Koawin est  ): 8.063
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.22E-006 
       Octanol/air (Koa) model:  2.84E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000333 
       Mackay model           :  0.000737 
       Octanol/air (Koa) model:  0.00227 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   5.0948 E-12 cm3/molecule-sec
      Half-Life =     2.099 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.193 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000535 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2353
      Log Koc:  3.372 

 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 = 2.689 (BCF = 489)
       log Kow used: 5.49 (estimated)

 Volatilization from Water:
    Henry LC:  5.23E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      18.62  hours
    Half-Life from Model Lake :      330.9  hours   (13.79 days)

 Removal In Wastewater Treatment:
    Total removal:              88.20  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    87.28  percent
    Total to Air:                0.18  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.586           50.4         1000       
   Water     5.11            1.44e+003    1000       
   Soil      51.4            2.88e+003    1000       
   Sediment  42.9            1.3e+004     0          
     Persistence Time: 2.7e+003 hr




                    

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