ChemSpider 2D Image | 4-tert-Butyl-N-{[1-(4-tert-butylbenzoyl)piperidin-4-yl]methyl}benzamide | C28H38N2O2

4-tert-Butyl-N-{[1-(4-tert-butylbenzoyl)piperidin-4-yl]methyl}benzamide

  • Molecular FormulaC28H38N2O2
  • Average mass434.613 Da
  • Monoisotopic mass434.293335 Da
  • ChemSpider ID1620457

More details:

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

4-(2-Methyl-2-propanyl)-N-({1-[4-(2-methyl-2-propanyl)benzoyl]-4-piperidinyl}methyl)benzamid [German] [ACD/IUPAC Name]
4-(2-Methyl-2-propanyl)-N-({1-[4-(2-methyl-2-propanyl)benzoyl]-4-piperidinyl}methyl)benzamide [ACD/IUPAC Name]
4-(2-Méthyl-2-propanyl)-N-({1-[4-(2-méthyl-2-propanyl)benzoyl]-4-pipéridinyl}méthyl)benzamide [French] [ACD/IUPAC Name]
4-tert-Butyl-N-{[1-(4-tert-butylbenzoyl)piperidin-4-yl]methyl}benzamide
Benzamide, 4-(1,1-dimethylethyl)-N-[[1-[4-(1,1-dimethylethyl)benzoyl]-4-piperidinyl]methyl]- [ACD/Index Name]
[4-(tert-butyl)phenyl]-N-[(1-{[4-(tert-butyl)phenyl]carbonyl}(4-piperidyl))methyl]carboxamide
4-tert-butyl-N-({1-[(4-tert-butylphenyl)carbonyl]piperidin-4-yl}methyl)benzamide
4-tert-Butyl-N-[1-(4-tert-butyl-benzoyl)-piperidin-4-ylmethyl]-benzamide
4-tert-butyl-N-{[1-(4-tert-butylbenzoyl)-4-piperidinyl]methyl}benzamide
MFCD03404379

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

ZINC02757040 [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: 600.8±48.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 89.4±3.0 kJ/mol
Flash Point: 317.1±29.6 °C
Index of Refraction: 1.546
Molar Refractivity: 130.9±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 5.22
ACD/LogD (pH 5.5): 5.75
ACD/BCF (pH 5.5): 13831.53
ACD/KOC (pH 5.5): 32034.86
ACD/LogD (pH 7.4): 5.75
ACD/BCF (pH 7.4): 13831.53
ACD/KOC (pH 7.4): 32034.86
Polar Surface Area: 49 Å2
Polarizability: 51.9±0.5 10-24cm3
Surface Tension: 40.1±3.0 dyne/cm
Molar Volume: 413.7±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) =  6.70

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  589.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  254.25  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.48E-013  (Modified Grain method)
    Subcooled liquid VP: 1.41E-010 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):  0.003552
       log Kow used: 6.70 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.012027 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.02E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.213E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.70  (KowWin est)
  Log Kaw used:  -9.380  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.080
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5931
   Biowin2 (Non-Linear Model)     :   0.2267
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7060  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.3247  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0166
   Biowin6 (MITI Non-Linear Model):   0.0059
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.6236
 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):  1.88E-008 Pa (1.41E-010 mm Hg)
  Log Koa (Koawin est  ): 16.080
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  160 
       Octanol/air (Koa) model:  2.95E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  49.9023 E-12 cm3/molecule-sec
      Half-Life =     0.214 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.572 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.289E+005
      Log Koc:  5.799 

 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 = 4.457 (BCF = 2.864e+004)
       log Kow used: 6.70 (estimated)

 Volatilization from Water:
    Henry LC:  1.02E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.197E+008  hours   (4.986E+006 days)
    Half-Life from Model Lake : 1.305E+009  hours   (5.439E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              93.66  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.88  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       0.015           5.14         1000       
   Water     0.871           4.32e+003    1000       
   Soil      45.5            8.64e+003    1000       
   Sediment  53.6            3.89e+004    0          
     Persistence Time: 1.13e+004 hr

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