ChemSpider 2D Image | 2-Amino-3-picoline | C6H8N2

2-Amino-3-picoline

  • Molecular FormulaC6H8N2
  • Average mass108.141 Da
  • Monoisotopic mass108.068748 Da
  • ChemSpider ID14608

More details:






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

1603-40-3 [RN]
216-501-4 [EINECS]
2-Amino-3-methylpyridine
2-Amino-3-picoline
2-Pyridinamine, 3-methyl- [ACD/Index Name]
3-Methyl-2-pyridinamin [German] [ACD/IUPAC Name]
3-Methyl-2-pyridinamine [ACD/IUPAC Name]
3-Méthyl-2-pyridinamine [French] [ACD/IUPAC Name]
3-Methylpyridin-2-amin
3-methylpyridin-2-amine
More...

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

MFCD00006320 [DBID]
Y2WWD85QY6 [DBID]
A75633_ALDRICH [DBID]
AI3-14684 [DBID]
AIDS020432 [DBID]
AIDS-020432 [DBID]
CCRIS 4693 [DBID]
MFCD00128867 [DBID]
NSC 450 [DBID]
NSC176169 [DBID]
More...
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Colorless Liqiud Novochemy [NC-09459]
      Colorless Liquid Novochemy [NC-09459]
    • Safety:

      20/21/36/37/39 Novochemy [NC-09459]
      24/25-36/37/38 Alfa Aesar A10224
      26-36/37-45 Alfa Aesar A10224
      36/37/38 Novochemy [NC-09459]
      6.1 Alfa Aesar A10224
      Danger Alfa Aesar A10224
      Danger Biosynth A-6700
      DANGER: POISON, causes CNS injury Alfa Aesar A10224
      DANGER: POISON, irritates skin, eyes, lungs Alfa Aesar A10224
      GHS02; GHS07; GHS09 Novochemy [NC-09459]
      GHS06; GHS08 Biosynth A-6700
      H301; H311; H331; H373 Biosynth A-6700
      H301-H310-H315-H319-H335 Alfa Aesar A10224
      H304; H403 Novochemy [NC-09459]
      P101; P260; P280; P314 Biosynth A-6700
      P280h-P305+P351+P338-P307+P311 Alfa Aesar A10224
      P305+P351+P338; P376; P270 Novochemy [NC-09459]
      R22 Novochemy [NC-09459]
      T Abblis Chemicals AB1001151
      Toxic/Hygroscopic/Store under Argon SynQuest 3H30-1-41, 72130
      Warning Novochemy [NC-09459]
  • Gas Chromatography
    • Retention Index (Kovats):

      1099 (estimated with error: 83) NIST Spectra mainlib_229667, replib_134431, replib_163158
    • Retention Index (Linear):

      1055.5 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; Heat rate: 8 K/min; Start T: 35 C; End T: 300 C; CAS no: 1603403; Active phase: OV-1; Data type: Linear RI; Authors: Gautzsch, R.; Zinn, P., Use of incremental models to estimate the retention indexes of aromatic compounds, Chromatographia, 43(3/4), 1996, 163-176.) NIST Spectra nist ri
      1099 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Heat rate: 10 K/min; Start T: 60 C; End T: 280 C; End time: 3 min; Start time: 10 min; CAS no: 1603403; Active phase: DB-5; Carrier gas: He; Data type: Linear RI; Authors: Premecz, J.E.; Ford, M.E., Gas chromatographic separation of substituted pyridines, J. Chromatogr., 388, 1987, 23-35.) NIST Spectra nist ri
      1883 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.24 mm; Column length: 15 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 60 C; End T: 240 C; End time: 21 min; Start time: 5 min; CAS no: 1603403; Active phase: CAM; Carrier gas: He; Data type: Linear RI; Authors: Premecz, J.E.; Ford, M.E., Gas chromatographic separation of substituted pyridines, J. Chromatogr., 388, 1987, 23-35.) NIST Spectra nist ri

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

Density: 1.1±0.1 g/cm3
Boiling Point: 220.9±20.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.4 mmHg at 25°C
Enthalpy of Vaporization: 45.7±3.0 kJ/mol
Flash Point: 111.7±0.0 °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: 1.08
ACD/LogD (pH 5.5): -0.80
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.54
ACD/LogD (pH 7.4): 0.64
ACD/BCF (pH 7.4): 1.60
ACD/KOC (pH 7.4): 42.31
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) =  1.08

 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):  0.0926  (Modified Grain method)
    MP  (exp database):  33.5 deg C
    BP  (exp database):  222 deg C
    Subcooled liquid VP: 0.11 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):  1.328e+004
       log Kow used: 1.08 (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:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.922E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.08  (KowWin est)
  Log Kaw used:  -6.949  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.029
      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):  14.7 Pa (0.11 mm Hg)
  Log Koa (Koawin est  ): 8.029
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.05E-007 
       Octanol/air (Koa) model:  2.62E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  7.39E-006 
       Mackay model           :  1.64E-005 
       Octanol/air (Koa) model:  0.00209 

 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): 1.19E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  74.04
      Log Koc:  1.869 

 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 = 0.129 (BCF = 1.347)
       log Kow used: 1.08 (estimated)

 Volatilization from Water:
    Henry LC:  2.75E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.214E+005  hours   (9225 days)
    Half-Life from Model Lake : 2.415E+006  hours   (1.006E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  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       0.0335          10.2         1000       
   Water     40.1            900          1000       
   Soil      59.8            1.8e+003     1000       
   Sediment  0.0861          8.1e+003     0          
     Persistence Time: 1.04e+003 hr




                    

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