ChemSpider 2D Image | 2,6-Diaminopyridine | C5H7N3

2,6-Diaminopyridine

  • Molecular FormulaC5H7N3
  • Average mass109.129 Da
  • Monoisotopic mass109.063995 Da
  • ChemSpider ID8528

More details:






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

141-86-6 [RN]
2,6-Diaminopyridine
2,6-Pyridindiamin [German] [ACD/IUPAC Name]
2,6-Pyridinediamine [ACD/Index Name] [ACD/IUPAC Name]
2,6-Pyridinediamine [French] [ACD/Index Name] [ACD/IUPAC Name]
205-507-2 [EINECS]
5-22-11-00255 [Beilstein]
5-22-11-00255 (Beilstein Handbook Reference) [Beilstein]
Pyridin-2,6-diamin [German]
pyridine-2,6-diamine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

K89AB8CKG6 [DBID]
MFCD00006329 [DBID]
33321_FLUKA [DBID]
AG-690/11353425 [DBID]
AI3-18054 [DBID]
BRN 0108513 [DBID]
CCRIS 4693 [DBID]
CCRIS 6682 [DBID]
D24404_ALDRICH [DBID]
NSC 1921 [DBID]
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  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      black powder Novochemy [NC-30445]
    • Safety:

      20/21/22 Novochemy [NC-30445]
      20/21/36/37/39 Novochemy [NC-30445]
      22-36/37-45 Alfa Aesar A12295
      25-36/37-48/21 Alfa Aesar A12295
      6.1 Alfa Aesar A12295
      Danger Alfa Aesar A12295
      Danger Biosynth Q-200205
      DANGER: POISON, irritates skin, eyes, lungs Alfa Aesar A12295
      GHS06 Biosynth Q-200205
      GHS07; GHS09 Novochemy [NC-30445]
      H301; H315; H319; H335 Biosynth Q-200205
      H301-H373-H319-H335 Alfa Aesar A12295
      H304; H332 Novochemy [NC-30445]
      Harmful SynQuest 3H30-1-C2, 68151
      IRRITANT Matrix Scientific 074023
      P260-P261-P301+P310-P305+P351+P338-P405-P501a Alfa Aesar A12295
      P261; P301+P310; P305+P351+P338 Biosynth Q-200205
      P309+P311; P211; P242 Novochemy [NC-30445]
      R22 Novochemy [NC-30445]
      Toxic/Irritant/Store under Argon SynQuest 3H30-1-C2
      Warning Novochemy [NC-30445]
      Xn Abblis Chemicals AB1005198
  • Gas Chromatography
    • Retention Index (Kovats):

      1298 (estimated with error: 83) NIST Spectra mainlib_230427, replib_70320, replib_220965
      1377 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.3 mm; Column length: 50 m; Column type: Capillary; Start T: 150 C; CAS no: 141866; Active phase: OV-101; Carrier gas: He; Phase thickness: 0.4 um; Data type: Kovats RI; Authors: Terenina, M.B.; Zhuravieva, I.L.; Golovnya, R.V., Peculiar features of sorption of positional isomers of formyl-, acetyl-, and aminopyridines in capillary gas-liquid chromatography, Russ. Chem. Bull. (Engl. Transl.), 46(1), 1997, 86-89, In original 91-94.) NIST Spectra nist ri

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

Density: 1.3±0.1 g/cm3
Boiling Point: 185.5±43.0 °C at 760 mmHg
Vapour Pressure: 0.7±0.4 mmHg at 25°C
Enthalpy of Vaporization: 42.2±3.0 kJ/mol
Flash Point: 66.0±28.2 °C
Index of Refraction: 1.646
Molar Refractivity: 29.9±0.5 cm3
#H bond acceptors: 3
#H bond donors: 4
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: -1.19
ACD/LogD (pH 5.5): -2.27
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.95
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 4.34
Polar Surface Area: 62 Å2
Polarizability: 11.9±0.5 10-24cm3
Surface Tension: 57.2±7.0 dyne/cm
Molar Volume: 82.4±7.0 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) =  0.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  261.59  (Adapted Stein & Brown method)
    Melting Pt (deg C):  66.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000474  (Modified Grain method)
    MP  (exp database):  121.5 deg C
    BP  (exp database):  285 deg C
    Subcooled liquid VP: 0.00431 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):  6.637e+004
       log Kow used: 0.25 (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:
       Anilines (amino-meta)

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.81E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.026E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.25  (KowWin est)
  Log Kaw used:  -10.443  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.693
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0735
   Biowin2 (Non-Linear Model)     :   0.0181
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4739  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4548  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0633
   Biowin6 (MITI Non-Linear Model):   0.0400
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6352
 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):  0.575 Pa (0.00431 mm Hg)
  Log Koa (Koawin est  ): 10.693
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.22E-006 
       Octanol/air (Koa) model:  0.0121 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000189 
       Mackay model           :  0.000417 
       Octanol/air (Koa) model:  0.492 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 200.0000 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.642 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000303 (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: 0.25 (estimated)

 Volatilization from Water:
    Henry LC:  8.81E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.942E+008  hours   (2.893E+007 days)
    Half-Life from Model Lake : 7.574E+009  hours   (3.156E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  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       1.22e-005       1.28         1000       
   Water     45.3            900          1000       
   Soil      54.6            1.8e+003     1000       
   Sediment  0.0884          8.1e+003     0          
     Persistence Time: 988 hr




                    

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