ChemSpider 2D Image | 4-tert-butyl-N-piperidin-4-ylbenzamide | C16H24N2O

4-tert-butyl-N-piperidin-4-ylbenzamide

  • Molecular FormulaC16H24N2O
  • Average mass260.375 Da
  • Monoisotopic mass260.188873 Da
  • ChemSpider ID644217

More details:

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

4-(2-Methyl-2-propanyl)-N-(4-piperidinyl)benzamid [German] [ACD/IUPAC Name]
4-(2-Methyl-2-propanyl)-N-(4-piperidinyl)benzamide [ACD/IUPAC Name]
4-(2-Méthyl-2-propanyl)-N-(4-pipéridinyl)benzamide [French] [ACD/IUPAC Name]
4-tert-butyl-N-piperidin-4-ylbenzamide
Benzamide, 4-(1,1-dimethylethyl)-N-4-piperidinyl- [ACD/Index Name]
[75484-44-5] [RN]
4-(tert-butyl)-N-(piperidin-4-yl)benzamide
4-tert-Butyl-N-(4-piperidyl)benzamide
4-tert-butyl-N-(piperidin-4-yl)benzamide
4-TERTBUTYL-N(PIPERIDIN-4-YL)BENZAMIDE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 06481150 [DBID]

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 419.4±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 67.3±3.0 kJ/mol
    Flash Point: 147.7±28.9 °C
    Index of Refraction: 1.544
    Molar Refractivity: 78.4±0.4 cm3
    #H bond acceptors: 3
    #H bond donors: 2
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.75
    ACD/LogD (pH 5.5): -0.11
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): 0.65
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 4.78
    Polar Surface Area: 41 Å2
    Polarizability: 31.1±0.5 10-24cm3
    Surface Tension: 41.2±5.0 dyne/cm
    Molar Volume: 248.3±5.0 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) =  3.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  422.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  176.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.23E-008  (Modified Grain method)
    Subcooled liquid VP: 2.33E-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):  26.06
       log Kow used: 3.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2114.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.92E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.190E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.40  (KowWin est)
  Log Kaw used:  -9.923  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.323
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8036
   Biowin2 (Non-Linear Model)     :   0.8005
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3819  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5673  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2905
   Biowin6 (MITI Non-Linear Model):   0.0669
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9498
 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):  0.000311 Pa (2.33E-006 mm Hg)
  Log Koa (Koawin est  ): 13.323
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00966 
       Octanol/air (Koa) model:  5.16 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.259 
       Mackay model           :  0.436 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 109.1456 E-12 cm3/molecule-sec
      Half-Life =     0.098 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.176 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.347 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6575
      Log Koc:  3.818 

 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 = 1.915 (BCF = 82.18)
       log Kow used: 3.40 (estimated)

 Volatilization from Water:
    Henry LC:  2.92E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.235E+008  hours   (1.348E+007 days)
    Half-Life from Model Lake :  3.53E+009  hours   (1.471E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              10.95  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    10.78  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       3.17e-005       2.35         1000       
   Water     11.8            900          1000       
   Soil      87.6            1.8e+003     1000       
   Sediment  0.674           8.1e+003     0          
     Persistence Time: 1.83e+003 hr

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