ChemSpider 2D Image | 1-(4-Isopropylbenzyl)-N-(3-methylbutyl)-4-piperidinecarboxamide | C21H34N2O

1-(4-Isopropylbenzyl)-N-(3-methylbutyl)-4-piperidinecarboxamide

  • Molecular FormulaC21H34N2O
  • Average mass330.508 Da
  • Monoisotopic mass330.267120 Da
  • ChemSpider ID696045

More details:

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

1-(4-Isopropylbenzyl)-N-(3-methylbutyl)-4-piperidincarboxamid [German] [ACD/IUPAC Name]
1-(4-Isopropylbenzyl)-N-(3-methylbutyl)-4-piperidinecarboxamide [ACD/IUPAC Name]
1-(4-Isopropylbenzyl)-N-(3-méthylbutyl)-4-pipéridinecarboxamide [French] [ACD/IUPAC Name]
1-(4-Isopropylbenzyl)-N-(3-methylbutyl)piperidine-4-carboxamide
4-Piperidinecarboxamide, N-(3-methylbutyl)-1-[[4-(1-methylethyl)phenyl]methyl]- [ACD/Index Name]
1-(4-Isopropyl-benzyl)-piperidine-4-carboxylic acid (3-methyl-butyl)-amide
1-[(4-ISOPROPYLPHENYL)METHYL]-N-(3-METHYLBUTYL)PIPERIDINE-4-CARBOXAMIDE
510757-32-1 [RN]
N-(3-methylbutyl)-1-[(4-propan-2-ylphenyl)methyl]piperidine-4-carboxamide
N-(3-methylbutyl)-1-[4-(propan-2-yl)benzyl]piperidine-4-carboxamide
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.0±0.1 g/cm3
    Boiling Point: 476.0±34.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 74.0±3.0 kJ/mol
    Flash Point: 241.7±25.7 °C
    Index of Refraction: 1.521
    Molar Refractivity: 101.3±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 4.26
    ACD/LogD (pH 5.5): 1.88
    ACD/BCF (pH 5.5): 4.04
    ACD/KOC (pH 5.5): 18.86
    ACD/LogD (pH 7.4): 3.58
    ACD/BCF (pH 7.4): 205.11
    ACD/KOC (pH 7.4): 958.60
    Polar Surface Area: 32 Å2
    Polarizability: 40.1±0.5 10-24cm3
    Surface Tension: 38.3±3.0 dyne/cm
    Molar Volume: 332.4±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) =  4.85

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  461.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  194.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.19E-009  (Modified Grain method)
    Subcooled liquid VP: 2.54E-007 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):  0.5827
       log Kow used: 4.85 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  24.969 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.13E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.127E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.85  (KowWin est)
  Log Kaw used:  -9.601  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.451
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6498
   Biowin2 (Non-Linear Model)     :   0.3454
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0849  (months      )
   Biowin4 (Primary Survey Model) :   3.2198  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1208
   Biowin6 (MITI Non-Linear Model):   0.0090
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.1498
 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):  3.39E-005 Pa (2.54E-007 mm Hg)
  Log Koa (Koawin est  ): 14.451
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0886 
       Octanol/air (Koa) model:  69.3 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.762 
       Mackay model           :  0.876 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 129.6653 E-12 cm3/molecule-sec
      Half-Life =     0.082 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.990 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.819 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.54E+005
      Log Koc:  5.405 

 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 = 3.036 (BCF = 1087)
       log Kow used: 4.85 (estimated)

 Volatilization from Water:
    Henry LC:  6.13E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.736E+008  hours   (7.235E+006 days)
    Half-Life from Model Lake : 1.894E+009  hours   (7.893E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              72.39  percent
    Total biodegradation:        0.64  percent
    Total sludge adsorption:    71.75  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       0.000137        1.98         1000       
   Water     6.71            1.44e+003    1000       
   Soil      78.6            2.88e+003    1000       
   Sediment  14.7            1.3e+004     0          
     Persistence Time: 3.34e+003 hr

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