ChemSpider 2D Image | (3-Methylaminomethyl)pyridine | C7H10N2

(3-Methylaminomethyl)pyridine

  • Molecular FormulaC7H10N2
  • Average mass122.168 Da
  • Monoisotopic mass122.084396 Da
  • ChemSpider ID79747

More details:

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

(3-Methylaminomethyl)pyridine
20173-04-0 [RN]
243-561-9 [EINECS]
3-(Methylaminomethyl)pyridine
3-(N-Methylaminomethyl)pyridine
3-[(Methylamino)methyl]pyridine
3-Pyridinemethanamine, N-methyl- [ACD/Index Name]
Methyl(3-pyridylmethyl)amine
Methyl(pyridin-3-ylmethyl)amine
N-Methyl-1-(3-pyridinyl)methanamin [German] [ACD/IUPAC Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD00023610 [DBID]
CCRIS 4693 [DBID]
NCIOpen2_000255 [DBID]
NSC63901 [DBID]
NSC66532 [DBID]

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 198.2±15.0 °C at 760 mmHg
    Vapour Pressure: 0.4±0.4 mmHg at 25°C
    Enthalpy of Vaporization: 43.4±3.0 kJ/mol
    Flash Point: 73.7±20.4 °C
    Index of Refraction: 1.515
    Molar Refractivity: 37.5±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 0.03
    ACD/LogD (pH 5.5): -2.73
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -1.21
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.29
    Polar Surface Area: 25 Å2
    Polarizability: 14.9±0.5 10-24cm3
    Surface Tension: 36.7±3.0 dyne/cm
    Molar Volume: 124.3±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) =  -0.01
    Log Kow (Exper. database match) =  0.39
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  197.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  23.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.407  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1e+006
       log Kow used: 0.39 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.76E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.543E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.39  (exp database)
  Log Kaw used:  -7.143  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.533
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6886
   Biowin2 (Non-Linear Model)     :   0.6782
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7395  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6960  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3261
   Biowin6 (MITI Non-Linear Model):   0.2026
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.1858
 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):  49.6 Pa (0.372 mm Hg)
  Log Koa (Koawin est  ): 7.533
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.05E-008 
       Octanol/air (Koa) model:  8.38E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.18E-006 
       Mackay model           :  4.84E-006 
       Octanol/air (Koa) model:  0.00067 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  73.8704 E-12 cm3/molecule-sec
      Half-Life =     0.145 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.738 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.51E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  539
      Log Koc:  2.732 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.39 (expkow database)

 Volatilization from Water:
    Henry LC:  1.76E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.677E+005  hours   (1.532E+004 days)
    Half-Life from Model Lake : 4.011E+006  hours   (1.671E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       0.0222          3.48         1000       
   Water     45.4            900          1000       
   Soil      54.4            1.8e+003     1000       
   Sediment  0.0893          8.1e+003     0          
     Persistence Time: 943 hr

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