ChemSpider 2D Image | (2S)-2-(3,4-Dimethylphenyl)piperidine | C13H19N

(2S)-2-(3,4-Dimethylphenyl)piperidine

  • Molecular FormulaC13H19N
  • Average mass189.297 Da
  • Monoisotopic mass189.151749 Da
  • ChemSpider ID5483839
  • defined stereocentres - 1 of 1 defined stereocentres


More details:






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

(2S)-2-(3,4-Dimethylphenyl)piperidin [German] [ACD/IUPAC Name]
(2S)-2-(3,4-Dimethylphenyl)piperidine [ACD/IUPAC Name]
(2S)-2-(3,4-Diméthylphényl)pipéridine [French] [ACD/IUPAC Name]
Piperidine, 2-(3,4-dimethylphenyl)-, (2S)- [ACD/Index Name]
(S)-2-(3,4-Dimethylphenyl)piperidine
[1213162-87-8]
1213162-87-8 [RN]
http://en.atomaxchem.com/1213162-87-8.html
MFCD09251755 [MDL number]

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

CCRIS 4693 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Not Available Novochemy [NC-41628]
    • Safety:

      20/21/22 Novochemy [NC-41628]
      20/21/36/37/39 Novochemy [NC-41628]
      GHS07; GHS09 Novochemy [NC-41628]
      H332; H403 Novochemy [NC-41628]
      P102; P210; P262; P270; P302+P352; P308+P313 Novochemy [NC-41628]
      R52/811 Novochemy [NC-41628]
      Warning Novochemy [NC-41628]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 0.9±0.1 g/cm3
Boiling Point: 300.6±21.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 54.1±3.0 kJ/mol
Flash Point: 138.9±17.5 °C
Index of Refraction: 1.519
Molar Refractivity: 60.5±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.27
ACD/LogD (pH 5.5): 0.83
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.65
ACD/LogD (pH 7.4): 1.50
ACD/BCF (pH 7.4): 2.17
ACD/KOC (pH 7.4): 12.59
Polar Surface Area: 12 Å2
Polarizability: 24.0±0.5 10-24cm3
Surface Tension: 34.2±3.0 dyne/cm
Molar Volume: 199.2±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) =  3.92

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  297.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  82.28  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000639  (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):  227.9
       log Kow used: 3.92 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  346.91 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.69E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.984E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.92  (KowWin est)
  Log Kaw used:  -4.161  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.081
      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)    :   0.3590
   Biowin6 (MITI Non-Linear Model):   0.2611
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4634
 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  ): 8.081
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1E-005 
       Octanol/air (Koa) model:  2.96E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000361 
       Mackay model           :  0.000799 
       Octanol/air (Koa) model:  0.00236 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 115.1909 E-12 cm3/molecule-sec
      Half-Life =     0.093 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.114 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    :  9446
      Log Koc:  3.975 

 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 = 2.316 (BCF = 207.1)
       log Kow used: 3.92 (estimated)

 Volatilization from Water:
    Henry LC:  1.69E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      478.1  hours   (19.92 days)
    Half-Life from Model Lake :       5331  hours   (222.1 days)

 Removal In Wastewater Treatment:
    Total removal:              26.61  percent
    Total biodegradation:        0.29  percent
    Total sludge adsorption:    26.25  percent
    Total to Air:                0.07  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0962          2.23         1000       
   Water     17.2            900          1000       
   Soil      79.4            1.8e+003     1000       
   Sediment  3.36            8.1e+003     0          
     Persistence Time: 1.08e+003 hr




                    

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