ChemSpider 2D Image | 1-(2-Methylbenzyl)-4-(1-pyrrolidinyl)piperidine | C17H26N2

1-(2-Methylbenzyl)-4-(1-pyrrolidinyl)piperidine

  • Molecular FormulaC17H26N2
  • Average mass258.402 Da
  • Monoisotopic mass258.209595 Da
  • ChemSpider ID954419

More details:

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

1-(2-Methylbenzyl)-4-(1-pyrrolidinyl)piperidin [German] [ACD/IUPAC Name]
1-(2-Methylbenzyl)-4-(1-pyrrolidinyl)piperidine [ACD/IUPAC Name]
1-(2-Méthylbenzyl)-4-(1-pyrrolidinyl)pipéridine [French] [ACD/IUPAC Name]
Piperidine, 1-[(2-methylphenyl)methyl]-4-(1-pyrrolidinyl)- [ACD/Index Name]
1-(2-methylbenzyl)-4-(pyrrolidin-1-yl)piperidine
1-(2-Methyl-benzyl)-4-pyrrolidin-1-yl-piperidine
1-[(2-methylphenyl)methyl]-4-pyrrolidin-1-ylpiperidine
792928-72-4 [RN]
AC1LM21I
AGN-PC-0K0T47
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.1±0.1 g/cm3
    Boiling Point: 355.6±37.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 60.1±3.0 kJ/mol
    Flash Point: 154.6±14.3 °C
    Index of Refraction: 1.571
    Molar Refractivity: 80.7±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.24
    ACD/LogD (pH 5.5): -0.50
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): 0.91
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 5.89
    Polar Surface Area: 6 Å2
    Polarizability: 32.0±0.5 10-24cm3
    Surface Tension: 44.5±3.0 dyne/cm
    Molar Volume: 245.5±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) =  3.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  353.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  123.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.12E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000107 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):  162.9
       log Kow used: 3.66 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1359.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.29E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.338E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.66  (KowWin est)
  Log Kaw used:  -7.278  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.938
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2687
   Biowin2 (Non-Linear Model)     :   0.0107
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0437  (months      )
   Biowin4 (Primary Survey Model) :   2.8304  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0374
   Biowin6 (MITI Non-Linear Model):   0.0150
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.9951
 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):  0.0143 Pa (0.000107 mm Hg)
  Log Koa (Koawin est  ): 10.938
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00021 
       Octanol/air (Koa) model:  0.0213 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00754 
       Mackay model           :  0.0165 
       Octanol/air (Koa) model:  0.63 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 213.9979 E-12 cm3/molecule-sec
      Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.600 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.012 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.875E+004
      Log Koc:  4.837 

 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 = 2.116 (BCF = 130.6)
       log Kow used: 3.66 (estimated)

 Volatilization from Water:
    Henry LC:  1.29E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.296E+005  hours   (3.04E+004 days)
    Half-Life from Model Lake : 7.959E+006  hours   (3.316E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              17.21  percent
    Total biodegradation:        0.22  percent
    Total sludge adsorption:    17.00  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       0.00526         1.2          1000       
   Water     9.72            1.44e+003    1000       
   Soil      89              2.88e+003    1000       
   Sediment  1.25            1.3e+004     0          
     Persistence Time: 2.56e+003 hr

    Click to predict properties on the Chemicalize site


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