ChemSpider 2D Image | N-(4-sec-Butylphenyl)-1-(2,2-dimethylpropanoyl)-4-piperidinecarboxamide | C21H32N2O2

N-(4-sec-Butylphenyl)-1-(2,2-dimethylpropanoyl)-4-piperidinecarboxamide

  • Molecular FormulaC21H32N2O2
  • Average mass344.491 Da
  • Monoisotopic mass344.246368 Da
  • ChemSpider ID17001186

More details:

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

4-Piperidinecarboxamide, 1-(2,2-dimethyl-1-oxopropyl)-N-[4-(1-methylpropyl)phenyl]- [ACD/Index Name]
N-(4-sec-Butylphenyl)-1-(2,2-dimethylpropanoyl)-4-piperidincarboxamid [German] [ACD/IUPAC Name]
N-(4-sec-Butylphenyl)-1-(2,2-dimethylpropanoyl)-4-piperidinecarboxamide [ACD/IUPAC Name]
N-(4-sec-Butylphényl)-1-(2,2-diméthylpropanoyl)-4-pipéridinecarboxamide [French] [ACD/IUPAC Name]
N-(4-sec-Butylphenyl)-1-(2,2-dimethylpropanoyl)piperidine-4-carboxamide
1-(2,2-Dimethyl-propionyl)-piperidine-4-carboxylic acid (4-sec-butyl-phenyl)-amide
MFCD09458247
N-(4-butan-2-ylphenyl)-1-(2,2-dimethylpropanoyl)piperidine-4-carboxamide
N-[4-(butan-2-yl)phenyl]-1-(2,2-dimethylpropanoyl)piperidine-4-carboxamide

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

Density: 1.1±0.1 g/cm3
Boiling Point: 532.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 80.8±3.0 kJ/mol
Flash Point: 275.6±30.1 °C
Index of Refraction: 1.545
Molar Refractivity: 102.3±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.18
ACD/LogD (pH 5.5): 4.07
ACD/BCF (pH 5.5): 735.89
ACD/KOC (pH 5.5): 3923.38
ACD/LogD (pH 7.4): 4.07
ACD/BCF (pH 7.4): 735.92
ACD/KOC (pH 7.4): 3923.55
Polar Surface Area: 49 Å2
Polarizability: 40.5±0.5 10-24cm3
Surface Tension: 43.4±3.0 dyne/cm
Molar Volume: 323.5±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) =  4.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  498.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  211.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.2E-010  (Modified Grain method)
    Subcooled liquid VP: 3.08E-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):  1.218
       log Kow used: 4.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10.373 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.46E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.191E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.38  (KowWin est)
  Log Kaw used:  -8.739  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.119
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8746
   Biowin2 (Non-Linear Model)     :   0.9132
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0425  (months      )
   Biowin4 (Primary Survey Model) :   3.5396  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1741
   Biowin6 (MITI Non-Linear Model):   0.0406
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9095
 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):  4.11E-006 Pa (3.08E-008 mm Hg)
  Log Koa (Koawin est  ): 13.119
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.731 
       Octanol/air (Koa) model:  3.23 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.963 
       Mackay model           :  0.983 
       Octanol/air (Koa) model:  0.996 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  55.9849 E-12 cm3/molecule-sec
      Half-Life =     0.191 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.293 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.973 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.609E+004
      Log Koc:  4.207 

 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 = 2.672 (BCF = 469.6)
       log Kow used: 4.38 (estimated)

 Volatilization from Water:
    Henry LC:  4.46E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.437E+007  hours   (1.015E+006 days)
    Half-Life from Model Lake : 2.658E+008  hours   (1.108E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              49.60  percent
    Total biodegradation:        0.47  percent
    Total sludge adsorption:    49.12  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       0.00753         4.59         1000       
   Water     8.2             1.44e+003    1000       
   Soil      85.7            2.88e+003    1000       
   Sediment  6.12            1.3e+004     0          
     Persistence Time: 2.9e+003 hr

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