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ChemSpider 2D Image | 6-Methylpyridin-3-amine | C6H8N2

6-Methylpyridin-3-amine

  • Molecular FormulaC6H8N2
  • Average mass108.141 Da
  • Monoisotopic mass108.068748 Da
  • ChemSpider ID212713

More details:

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

107053 [Beilstein]
3430-14-6 [RN]
3-Pyridinamine, 6-methyl- [ACD/Index Name]
5-Amino-2-methylpyridine
6-Methyl-3-pyridinamin [German] [ACD/IUPAC Name]
6-Methyl-3-pyridinamine
6-Méthyl-3-pyridinamine [French] [ACD/IUPAC Name]
6-Methylpyridin-3-amine [ACD/IUPAC Name]
T6NJ B1 EZ [WLN]
3-Pyridinamine, 6-methyl- (9CI)
More...

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

662704_ALDRICH [DBID]
CCRIS 4693 [DBID]
MFCD00833389 [DBID] [MDL number]
NSC52872 [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: 238.4±20.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 47.5±3.0 kJ/mol
Flash Point: 121.1±9.0 °C
Index of Refraction: 1.574
Molar Refractivity: 33.4±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 0.44
ACD/LogD (pH 5.5): -0.26
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 7.30
ACD/LogD (pH 7.4): 0.53
ACD/BCF (pH 7.4): 1.45
ACD/KOC (pH 7.4): 44.60
Polar Surface Area: 39 Å2
Polarizability: 13.2±0.5 10-24cm3
Surface Tension: 46.9±3.0 dyne/cm
Molar Volume: 101.2±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) =  0.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  213.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  33.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.144  (Modified Grain method)
    Subcooled liquid VP: 0.171 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):  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:
       Aromatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.75E-009  atm-m3/mole
   Group Method:   3.38E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.367E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.43  (KowWin est)
  Log Kaw used:  -6.949  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.379
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3624
   Biowin2 (Non-Linear Model)     :   0.1832
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5362  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4961  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2653
   Biowin6 (MITI Non-Linear Model):   0.1659
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5413
 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):  22.8 Pa (0.171 mm Hg)
  Log Koa (Koawin est  ): 7.379
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.32E-007 
       Octanol/air (Koa) model:  5.87E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.75E-006 
       Mackay model           :  1.05E-005 
       Octanol/air (Koa) model:  0.00047 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  25.1763 E-12 cm3/molecule-sec
      Half-Life =     0.425 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.098 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 7.64E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  72.53
      Log Koc:  1.861 

 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:  3.38E-009 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.801E+005  hours   (7506 days)
    Half-Life from Model Lake : 1.965E+006  hours   (8.188E+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       0.0439          10.2         1000       
   Water     45.1            900          1000       
   Soil      54.7            1.8e+003     1000       
   Sediment  0.0889          8.1e+003     0          
     Persistence Time: 958 hr

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