ChemSpider 2D Image | 3-(2-Methylbenzyl)piperidine | C13H19N

3-(2-Methylbenzyl)piperidine

  • Molecular FormulaC13H19N
  • Average mass189.297 Da
  • Monoisotopic mass189.151749 Da
  • ChemSpider ID16497947

More details:






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

3-(2-Methylbenzyl)piperidin [German] [ACD/IUPAC Name]
3-(2-Methylbenzyl)piperidine [ACD/IUPAC Name]
3-(2-Methyl-benzyl)-piperidine
3-(2-Méthylbenzyl)pipéridine [French] [ACD/IUPAC Name]
MFCD05863599 [MDL number]
Piperidine, 3-[(2-methylphenyl)methyl]- [ACD/Index Name]
[955314-92-8]
1336331-97-5 [RN]
1336558-98-5 [RN]
2-(Benzo[d]thiazol-2-yl)acetonitrile
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.0±0.1 g/cm3
Boiling Point: 293.0±9.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 53.3±3.0 kJ/mol
Flash Point: 133.1±14.2 °C
Index of Refraction: 1.525
Molar Refractivity: 60.4±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.37
ACD/LogD (pH 5.5): 0.28
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.31
ACD/LogD (pH 7.4): 0.69
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 3.38
Polar Surface Area: 12 Å2
Polarizability: 23.9±0.5 10-24cm3
Surface Tension: 35.7±3.0 dyne/cm
Molar Volume: 197.1±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) =  3.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  297.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  78.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000704  (Modified Grain method)
    Subcooled liquid VP: 0.00225 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):  254.5
       log Kow used: 3.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  337.73 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.03E-006  atm-m3/mole
   Group Method:   1.62E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  6.890E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.86  (KowWin est)
  Log Kaw used:  -4.081  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.941
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9206
   Biowin2 (Non-Linear Model)     :   0.9299
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6556  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4808  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2922
   Biowin6 (MITI Non-Linear Model):   0.1488
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3025
 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):  0.3 Pa (0.00225 mm Hg)
  Log Koa (Koawin est  ): 7.941
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1E-005 
       Octanol/air (Koa) model:  2.14E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000361 
       Mackay model           :  0.000799 
       Octanol/air (Koa) model:  0.00171 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  98.2906 E-12 cm3/molecule-sec
      Half-Life =     0.109 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.306 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00058 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.054E+004
      Log Koc:  4.023 

 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 = 2.273 (BCF = 187.5)
       log Kow used: 3.86 (estimated)

 Volatilization from Water:
    Henry LC:  1.62E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       4974  hours   (207.2 days)
    Half-Life from Model Lake : 5.438E+004  hours   (2266 days)

 Removal In Wastewater Treatment:
    Total removal:              24.11  percent
    Total biodegradation:        0.27  percent
    Total sludge adsorption:    23.83  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.102           2.61         1000       
   Water     16.9            900          1000       
   Soil      80.2            1.8e+003     1000       
   Sediment  2.86            8.1e+003     0          
     Persistence Time: 1.12e+003 hr




                    

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