ChemSpider 2D Image | 4-(Methylamino)pyridine | C6H8N2

4-(Methylamino)pyridine

  • Molecular FormulaC6H8N2
  • Average mass108.141 Da
  • Monoisotopic mass108.068748 Da
  • ChemSpider ID109718

More details:






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

1121-58-0 [RN]
4-(Methylamino)pyridine
4-Pyridinamine, N-methyl- [ACD/Index Name]
JandaJel(TM)-4-methylaminopyridine
MFCD00152625 [MDL number]
N-Methyl-4-pyridinamin [German] [ACD/IUPAC Name]
N-Methyl-4-pyridinamine [ACD/IUPAC Name]
N-Méthyl-4-pyridinamine [French] [ACD/IUPAC Name]
n-methylpyridin-4-amine
[1121-58-0] [RN]
More...

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

195510_ALDRICH [DBID]
635170_ALDRICH [DBID]
AE-842/30373017 [DBID]
CCRIS 4693 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 213.3±13.0 °C at 760 mmHg
Vapour Pressure: 0.2±0.4 mmHg at 25°C
Enthalpy of Vaporization: 45.0±3.0 kJ/mol
Flash Point: 82.8±19.8 °C
Index of Refraction: 1.579
Molar Refractivity: 34.0±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.08
ACD/LogD (pH 5.5): -1.42
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.96
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 25 Å2
Polarizability: 13.5±0.5 10-24cm3
Surface Tension: 42.2±3.0 dyne/cm
Molar Volume: 102.1±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) =  0.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  177.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  12.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.11  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  4.692e+004
       log Kow used: 0.43 (estimated)
       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:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.47E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.366E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.43  (KowWin est)
  Log Kaw used:  -6.650  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.080
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3077
   Biowin2 (Non-Linear Model)     :   0.1118
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6111  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5646  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2325
   Biowin6 (MITI Non-Linear Model):   0.1440
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7380
 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):  135 Pa (1.01 mm Hg)
  Log Koa (Koawin est  ): 7.080
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.23E-008 
       Octanol/air (Koa) model:  2.95E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  8.05E-007 
       Mackay model           :  1.78E-006 
       Octanol/air (Koa) model:  0.000236 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   9.3595 E-12 cm3/molecule-sec
      Half-Life =     1.143 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    13.714 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.29E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  65.01
      Log Koc:  1.813 

 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: 0.43 (estimated)

 Volatilization from Water:
    Henry LC:  5.47E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.113E+005  hours   (4638 days)
    Half-Life from Model Lake : 1.214E+006  hours   (5.06E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       0.0726          27.4         1000       
   Water     45              900          1000       
   Soil      54.8            1.8e+003     1000       
   Sediment  0.0887          8.1e+003     0          
     Persistence Time: 967 hr




                    

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