ChemSpider 2D Image | {1-[4-(tert-butyl)benzoyl]piperidin-4-yl}(mesityl)methanone | C26H33NO2

{1-[4-(tert-butyl)benzoyl]piperidin-4-yl}(mesityl)methanone

  • Molecular FormulaC26H33NO2
  • Average mass391.546 Da
  • Monoisotopic mass391.251129 Da
  • ChemSpider ID2023448

More details:

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

{1-[4-(tert-butyl)benzoyl]piperidin-4-yl}(mesityl)methanone
Mesityl{1-[4-(2-methyl-2-propanyl)benzoyl]-4-piperidinyl}methanon [German] [ACD/IUPAC Name]
Mesityl{1-[4-(2-methyl-2-propanyl)benzoyl]-4-piperidinyl}methanone [ACD/IUPAC Name]
Mésityl{1-[4-(2-méthyl-2-propanyl)benzoyl]-4-pipéridinyl}méthanone [French] [ACD/IUPAC Name]
Methanone, [1-[4-(1,1-dimethylethyl)benzoyl]-4-piperidinyl](2,4,6-trimethylphenyl)- [ACD/Index Name]
(4-TERT-BUTYLPHENYL)-[4-(2,4,6-TRIMETHYLBENZOYL)PIPERIDIN-1-YL]METHANONE

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

ZINC01046652 [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: 546.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 82.6±3.0 kJ/mol
Flash Point: 221.0±22.5 °C
Index of Refraction: 1.561
Molar Refractivity: 118.8±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 5.39
ACD/LogD (pH 5.5): 5.51
ACD/BCF (pH 5.5): 9118.74
ACD/KOC (pH 5.5): 23774.48
ACD/LogD (pH 7.4): 5.51
ACD/BCF (pH 7.4): 9118.74
ACD/KOC (pH 7.4): 23774.48
Polar Surface Area: 37 Å2
Polarizability: 47.1±0.5 10-24cm3
Surface Tension: 41.7±3.0 dyne/cm
Molar Volume: 367.1±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) =  6.41

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  503.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  214.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.09E-010  (Modified Grain method)
    Subcooled liquid VP: 2.18E-008 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):  0.01163
       log Kow used: 6.41 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.025138 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.09E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.259E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.41  (KowWin est)
  Log Kaw used:  -9.682  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.092
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7582
   Biowin2 (Non-Linear Model)     :   0.4243
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8205  (months      )
   Biowin4 (Primary Survey Model) :   3.1070  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1255
   Biowin6 (MITI Non-Linear Model):   0.0156
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.8251
 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):  2.91E-006 Pa (2.18E-008 mm Hg)
  Log Koa (Koawin est  ): 16.092
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.03 
       Octanol/air (Koa) model:  3.03E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.974 
       Mackay model           :  0.988 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  72.0324 E-12 cm3/molecule-sec
      Half-Life =     0.148 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.782 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.981 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.396E+005
      Log Koc:  5.145 

 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 = 3.394 (BCF = 2480)
       log Kow used: 6.41 (estimated)

 Volatilization from Water:
    Henry LC:  5.09E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.276E+008  hours   (9.484E+006 days)
    Half-Life from Model Lake : 2.483E+009  hours   (1.035E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              93.30  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.52  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       0.000691        3.56         1000       
   Water     1.69            1.44e+003    1000       
   Soil      45.4            2.88e+003    1000       
   Sediment  52.9            1.3e+004     0          
     Persistence Time: 5.72e+003 hr

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