ChemSpider 2D Image | 2-Methyl-3-(2-pyrrolidinyl)pyridine | C10H14N2

2-Methyl-3-(2-pyrrolidinyl)pyridine

  • Molecular FormulaC10H14N2
  • Average mass162.232 Da
  • Monoisotopic mass162.115692 Da
  • ChemSpider ID2314950

More details:

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

2-Methyl-3-(2-pyrrolidinyl)pyridin [German] [ACD/IUPAC Name]
2-Methyl-3-(2-pyrrolidinyl)pyridine [ACD/IUPAC Name]
2-Méthyl-3-(2-pyrrolidinyl)pyridine [French] [ACD/IUPAC Name]
2-methyl-3-(pyrrolidin-2-yl)pyridine
64114-19-8 [RN]
Pyridine, 2-methyl-3-(2-pyrrolidinyl)- [ACD/Index Name]
(±)-2-Methyl-3-(2-pyrrolidinyl)-pyridine
1212913-33-1 [RN]
1213394-62-7 [RN]
2-Methyl Nornicotine
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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: 270.2±28.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 50.8±3.0 kJ/mol
    Flash Point: 117.2±24.0 °C
    Index of Refraction: 1.533
    Molar Refractivity: 49.2±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 0.75
    ACD/LogD (pH 5.5): -1.98
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -0.85
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.12
    Polar Surface Area: 25 Å2
    Polarizability: 19.5±0.5 10-24cm3
    Surface Tension: 39.9±3.0 dyne/cm
    Molar Volume: 158.4±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) =  1.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  272.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  72.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00301  (Modified Grain method)
    Subcooled liquid VP: 0.00851 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):  9.855e+005
       log Kow used: 1.33 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.8977e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.51E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.520E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.33  (KowWin est)
  Log Kaw used:  -7.209  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.539
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7242
   Biowin2 (Non-Linear Model)     :   0.6800
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5761  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5697  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3448
   Biowin6 (MITI Non-Linear Model):   0.2205
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6694
 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):  1.13 Pa (0.00851 mm Hg)
  Log Koa (Koawin est  ): 8.539
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.64E-006 
       Octanol/air (Koa) model:  8.49E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  9.55E-005 
       Mackay model           :  0.000211 
       Octanol/air (Koa) model:  0.00675 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  87.1475 E-12 cm3/molecule-sec
      Half-Life =     0.123 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.473 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000153 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3162
      Log Koc:  3.500 

 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 = 0.327 (BCF = 2.125)
       log Kow used: 1.33 (estimated)

 Volatilization from Water:
    Henry LC:  1.51E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.939E+005  hours   (2.058E+004 days)
    Half-Life from Model Lake : 5.388E+006  hours   (2.245E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.93  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.84  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       0.0167          2.94         1000       
   Water     36.6            900          1000       
   Soil      63.3            1.8e+003     1000       
   Sediment  0.0853          8.1e+003     0          
     Persistence Time: 1.07e+003 hr

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