ChemSpider 2D Image | 4-Aminopyridine | C5H6N2

4-Aminopyridine

  • Molecular FormulaC5H6N2
  • Average mass94.115 Da
  • Monoisotopic mass94.053101 Da
  • ChemSpider ID1664

More details:



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

207-987-9 [EINECS]
4-Aminopyridine [Wiki]
4-AP
4-Pyridinamin [German] [ACD/IUPAC Name]
4-Pyridinamine [ACD/IUPAC Name]
4-Pyridinamine [French] [ACD/IUPAC Name]
4-pyridylamine
504-24-5 [RN]
5-22-09-00106 [Beilstein]
5-22-09-00106 (Beilstein Handbook Reference) [Beilstein]
More...

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

EL-970 [DBID]
VMI 103 [DBID]
VMI 10-3 [DBID]
VMI103 [DBID]
VMI-103 [DBID]
VMI-10-3 [DBID]
275875_ALDRICH [DBID]
36687_RIEDEL [DBID]
A78403_ALDRICH [DBID]
AC-907/25014071 [DBID]
More...
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Off white powder Novochemy [NC-30659]
      off-white powder Novochemy [NC-30659]
    • Safety:

      24-28-36/37/38-51/53 Alfa Aesar A12405
      26-28-36/37-45-61 Alfa Aesar A12405
      6.1 Alfa Aesar A12405
      Danger Alfa Aesar A12405
      Danger Biosynth Q-200437
      DANGER: POISON, irritates skin, eyes, lungs Alfa Aesar A12405
      GHS06 Biosynth Q-200437
      H300; H315; H319; H335 Biosynth Q-200437
      H300-H311-H315-H319-H335-H411 Alfa Aesar A12405
      P261; P264; P301+P310; P305+P351+P338 Biosynth Q-200437
      P280h-P273-P270-P301+P310-P305+P351+P338-P302+P352 Alfa Aesar A12405
      T+,N Abblis Chemicals AB1004971
      Very Toxic/Store under Argon SynQuest 3H30-1-04
    • Therapeutical Effect:

      Kchannel blocker Microsource [01501130]
    • Compound Source:

      synthetic Microsource [01501130]
  • Gas Chromatography
    • Retention Index (Kovats):

      986 (estimated with error: 83) NIST Spectra mainlib_230175, replib_118741, replib_196859
      1170 (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: 504245; 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
      2278 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column diameter: 0.3 mm; Column length: 50 m; Column type: Capillary; Start T: 150 C; CAS no: 504245; Active phase: PEG-40M; 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
      2298 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column length: 3 m; Column type: Packed; Start T: 200 C; CAS no: 504245; Active phase: PEG-2000; Carrier gas: He; Substrate: Celite 545 (44-60 mesh); Data type: Kovats RI; Authors: Anderson, A.; Jurel, S.; Shymanska, M.; Golender, L., Gas-liquid chromatography of some aliphatic and heterocyclic mono- and pollyfunctional amines. VII. Retention indices of amines in some polar and unpolar stationary phases, Latv. PSR Zinat. Akad. Vestis Kim. Ser., , 1973, 51-63.) NIST Spectra nist ri
      2300 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column length: 3 m; Column type: Packed; Start T: 200 C; CAS no: 504245; Active phase: PEG-2000; Carrier gas: He; Substrate: Celite 545 (44-60 mesh); Data type: Kovats RI; Authors: Anderson, A.; Jurel, S.; Shymanska, M.; Golender, L., Gas-liquid chromatography of some aliphatic and heterocyclic mono- and pollyfunctional amines. VII. Retention indices of amines in some polar and unpolar stationary phases, Latv. PSR Zinat. Akad. Vestis Kim. Ser., , 1973, 51-63.) NIST Spectra nist ri
      2324 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column length: 3 m; Column type: Packed; Start T: 180 C; CAS no: 504245; Active phase: PEG-2000; Carrier gas: He; Substrate: Celite 545 (44-60 mesh); Data type: Kovats RI; Authors: Anderson, A.; Jurel, S.; Shymanska, M.; Golender, L., Gas-liquid chromatography of some aliphatic and heterocyclic mono- and pollyfunctional amines. VII. Retention indices of amines in some polar and unpolar stationary phases, Latv. PSR Zinat. Akad. Vestis Kim. Ser., , 1973, 51-63.) NIST Spectra nist ri
      2325 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column length: 3 m; Column type: Packed; Start T: 179 C; CAS no: 504245; Active phase: PEG-2000; Carrier gas: He; Substrate: Celite 545 (44-60 mesh); Data type: Kovats RI; Authors: Anderson, A.; Jurel, S.; Shymanska, M.; Golender, L., Gas-liquid chromatography of some aliphatic and heterocyclic mono- and pollyfunctional amines. VII. Retention indices of amines in some polar and unpolar stationary phases, Latv. PSR Zinat. Akad. Vestis Kim. Ser., , 1973, 51-63.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      1158 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column type: Capillary; CAS no: 504245; Active phase: Nonpolar; Data type: Normal alkane RI; Authors: Staples, E.; Zeiger, K., On-Site Measurements of VOCs and Odors from Metal Casting Operations Using an Ultra-Fast Gas Chromatograph, 2008.) NIST Spectra nist ri
    • Retention Index (Linear):

      1158 (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: 504245; 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
      2287 (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: 504245; 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: 192.7±40.0 °C at 760 mmHg
Vapour Pressure: 0.5±0.4 mmHg at 25°C
Enthalpy of Vaporization: 42.9±3.0 kJ/mol
Flash Point: 70.3±27.3 °C
Index of Refraction: 1.569
Molar Refractivity: 28.0±0.5 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: -2.24
ACD/LogD (pH 5.5): -2.41
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.41
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 36 Å2
Polarizability: 11.1±0.5 10-24cm3
Surface Tension: 43.5±7.0 dyne/cm
Molar Volume: 85.5±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) =  -0.11
    Log Kow (Exper. database match) =  0.32
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  193.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  26.76  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000347  (Modified Grain method)
    MP  (exp database):  158.5 deg C
    BP  (exp database):  273 deg C
    Subcooled liquid VP: 0.00809 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):  6.475e+004
       log Kow used: 0.32 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  8.33e+004 mg/L (20 deg C)
        Exper. Ref:  BEILSTEIN

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L
    Wat Sol (Exper. database match) =  83300.00
       Exper. Ref:  BEILSTEIN

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.49E-009  atm-m3/mole
   Group Method:   2.45E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  6.637E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.32  (exp database)
  Log Kaw used:  -6.992  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.312
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3144
   Biowin2 (Non-Linear Model)     :   0.1332
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6421  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5848  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2738
   Biowin6 (MITI Non-Linear Model):   0.1983
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8176
 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):  1.08 Pa (0.00809 mm Hg)
  Log Koa (Koawin est  ): 7.312
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.78E-006 
       Octanol/air (Koa) model:  5.04E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0001 
       Mackay model           :  0.000222 
       Octanol/air (Koa) model:  0.000403 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  20.4268 E-12 cm3/molecule-sec
      Half-Life =     0.524 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.284 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000161 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  44.78
      Log Koc:  1.651 

 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: 0.32 (expkow database)

 Volatilization from Water:
    Henry LC:  2.45E-009 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 2.318E+005  hours   (9660 days)
    Half-Life from Model Lake : 2.529E+006  hours   (1.054E+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       0.0328          12.6         1000       
   Water     45.3            900          1000       
   Soil      54.5            1.8e+003     1000       
   Sediment  0.0888          8.1e+003     0          
     Persistence Time: 967 hr




                    

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