ChemSpider 2D Image | 4-Methyl-1-[2-(4-piperidinyl)ethyl]piperidine | C13H26N2

4-Methyl-1-[2-(4-piperidinyl)ethyl]piperidine

  • Molecular FormulaC13H26N2
  • Average mass210.359 Da
  • Monoisotopic mass210.209595 Da
  • ChemSpider ID2559042

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

4-Methyl-1-(2-piperidin-4-yl-ethyl)-piperidine
4-Methyl-1-[2-(4-piperidinyl)ethyl]piperidin [German] [ACD/IUPAC Name]
4-Methyl-1-[2-(4-piperidinyl)ethyl]piperidine [ACD/IUPAC Name]
4-Méthyl-1-[2-(4-pipéridinyl)éthyl]pipéridine [French] [ACD/IUPAC Name]
4-Methyl-1-[2-(piperidin-4-yl)ethyl]piperidine
756413-81-7 [RN]
Piperidine, 4-methyl-1-[2-(4-piperidinyl)ethyl]- [ACD/Index Name]
30131-19-2 [RN]
4-methyl-1-(2-(4-piperidyl)ethyl)piperidine
4-Methyl-1-(2-(piperidin-4-yl)ethyl)piperidine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD05022459 [DBID]

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

    Density: 0.9±0.1 g/cm3
    Boiling Point: 276.6±8.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 51.5±3.0 kJ/mol
    Flash Point: 87.9±9.4 °C
    Index of Refraction: 1.469
    Molar Refractivity: 65.1±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.48
    ACD/LogD (pH 5.5): -1.30
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -1.23
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 15 Å2
    Polarizability: 25.8±0.5 10-24cm3
    Surface Tension: 29.0±3.0 dyne/cm
    Molar Volume: 233.6±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) =  3.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  302.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  86.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000441  (Modified Grain method)
    Subcooled liquid VP: 0.0017 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):  920.1
       log Kow used: 3.08 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  37427 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.05E-008  atm-m3/mole
   Group Method:   1.47E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.327E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.08  (KowWin est)
  Log Kaw used:  -6.077  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.157
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5960
   Biowin2 (Non-Linear Model)     :   0.2513
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5039  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2995  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3167
   Biowin6 (MITI Non-Linear Model):   0.1034
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9703
 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):  0.227 Pa (0.0017 mm Hg)
  Log Koa (Koawin est  ): 9.157
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.32E-005 
       Octanol/air (Koa) model:  0.000352 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000478 
       Mackay model           :  0.00106 
       Octanol/air (Koa) model:  0.0274 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 196.1978 E-12 cm3/molecule-sec
      Half-Life =     0.055 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.654 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000768 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8073
      Log Koc:  3.907 

 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 = 1.673 (BCF = 47.08)
       log Kow used: 3.08 (estimated)

 Volatilization from Water:
    Henry LC:  1.47E-009 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 5.777E+005  hours   (2.407E+004 days)
    Half-Life from Model Lake : 6.302E+006  hours   (2.626E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               6.43  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.30  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       0.00942         1.31         1000       
   Water     13.6            900          1000       
   Soil      86              1.8e+003     1000       
   Sediment  0.371           8.1e+003     0          
     Persistence Time: 1.6e+003 hr

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