aminopyridine C5H6N2 structure

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C5H6N2 structure
Molecular Formula C5H6N2
Average mass 94.115 Da
Density 1.1±0.1 g/cm3
Boiling Point 210.6±0.0 °C at 760 mmHg
Flash Point 98.7±7.0 °C
Molar Refractivity 28.6±0.3 cm3
Polarizability 11.3±0.5 10-24cm3
Surface Tension 51.2±3.0 dyne/cm
Molar Volume 84.9±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Predicted – Mcule
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      61 °C TCI A0411
      56-60 °C Alfa Aesar
      58-60 °C Manchester Organics H20704
      57-60 °C Merck Millipore 1208, 801113
      57.5 °C Jean-Claude Bradley Open Melting Point Dataset 19757
      58 °C Jean-Claude Bradley Open Melting Point Dataset 2050
      58-60 °C Matrix Scientific
      56-60 °C Alfa Aesar A12374
      58-60 °C Matrix Scientific 056889
      58-60 °C SynQuest 3H30-1-02
      56-60 °C LabNetwork LN00158377
    • Experimental Boiling Point:

      209-211 °C Alfa Aesar
      104-106 deg C / 20 mm (233.0882-235.7097 °C / 760 mmHg)
      Manchester Organics H20704
      411 F (210.5556 °C)
      NIOSH US1575000
      209-211 °C Alfa Aesar A12374
      104-106 °C / 20 mmHg (233.0882-235.7097 °C / 760 mmHg)
      SynQuest 3H30-1-02
      204-210 °C (Literature) LabNetwork LN00158377
    • Experimental Ionization Potent:

      8 Ev NIOSH US1575000
    • Experimental LogP:

      0.617 Vitas-M STK286012
    • Experimental Flash Point:

      92 °C Alfa Aesar
      154 F (67.7778 °C)
      NIOSH US1575000
      92 °C Alfa Aesar
      92 °F (33.3333 °C)
      Alfa Aesar A12374
      33.3 °C SynQuest 3H30-1-02
      198 °C LabNetwork LN00158377
    • Experimental Solubility:

      100% NIOSH US1575000
  • Predicted Physico-chemical Properties
    • Predicted Melting Point:

      61 °C TCI
      61 °C TCI A0411
  • Miscellaneous
    • Appearance:

      White powder, leaflets, or crystals with a characteristic odor. NIOSH US1575000
      yellow powder Novochemy
      [NC-30483]
    • Safety:

      20/21/22 Novochemy
      [NC-30483]
      20/21/36/37/39 Novochemy
      [NC-30483]
      21-23/25-36/37/38-51/53 Alfa Aesar A12374
      26-36/37-45-61 Alfa Aesar A12374
      4-9-20-26-36/37-45-57 Alfa Aesar A12374
      6.1 Alfa Aesar A12374
      Danger Alfa Aesar A12374
      Danger Biosynth W-105962, W-106097
      DANGER: POISON, irritates skin, eyes, lungs Alfa Aesar A12374
      GHS06 Biosynth W-105962, W-106097
      GHS06; GHS08 Biosynth W-105962, W-106097
      GHS07; GHS09 Novochemy
      [NC-30483]
      H301; H311; H315; H319; H331; H335; H373 Biosynth W-105962, W-106097
      H301; H311; H315; H319; H335 Biosynth W-105962, W-106097
      H301-H331-H312-H315-H319-H335-H411 Alfa Aesar A12374
      H304; H332; H403 Novochemy
      [NC-30483]
      P261; P280; P301+P310; P305+P351+P338; P311 Biosynth W-105962, W-106097
      P261; P280; P301+P310; P305+P351+P338; P312 Biosynth W-105962, W-106097
      P280h-P273-P270-P305+P351+P338-P309-P310 Alfa Aesar A12374
      P305+P351+P338; P376; P270 Novochemy
      [NC-30483]
      R22 Novochemy
      [NC-30483]
      T Abblis Chemicals AB1002015
      TOXIC Matrix Scientific 056889
      Toxic/Irritant SynQuest 3H30-1-02
      Toxic/Irritant/Hygroscopic/Store under Argon SynQuest 3H30-1-02
      Warning Novochemy
      [NC-30483]
    • First-Aid:

      Eye: Irrigate immediately Skin: Water flush immediately Breathing: Respiratory support Swallow: Medical attention immediately NIOSH US1575000
    • Exposure Routes:

      inhalation, skin absorption, ingestion, skin and/or eye contact NIOSH US1575000
    • Symptoms:

      Irritation eyes, nose, throat; headache, dizziness; excitement; nausea; high blood pressure; respiratory distress; lassitude (weakness, exhaustion); convulsions; stupor NIOSH US1575000
    • Target Organs:

      central nervous system, respiratory system NIOSH US1575000
    • Incompatibility:

      Strong oxidizers NIOSH US1575000
    • Personal Protection:

      Skin: Prevent skin contact Eyes: Prevent eye contact Wash skin: When contaminated Remove: When wet or contaminated Change: Daily Provide: Quick drench NIOSH US1575000
    • Exposure Limits:

      NIOSH REL : TWA 0.5 ppm (2 mg/m 3 ) OSHA PEL : TWA 0.5 ppm (2 mg/m 3 ) NIOSH US1575000
  • Gas Chromatography
    • Retention Index (Kovats):

      986 (estimated with error: 83) NIST Spectra mainlib_290677, replib_227745, replib_334191
      1892 (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: 504290; 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
      1889 (Program type: Isothermal; Col… (show more) umn class: Standard polar; Column length: 3 m; Column type: Packed; Start T: 200 C; CAS no: 504290; 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
      1896 (Program type: Isothermal; Col… (show more) umn class: Standard polar; Column length: 3 m; Column type: Packed; Start T: 180 C; CAS no: 504290; 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
      1906 (Program type: Isothermal; Col… (show more) umn class: Standard polar; Column length: 3 m; Column type: Packed; Start T: 200 C; CAS no: 504290; 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
      1915 (Program type: Isothermal; Col… (show more) umn class: Standard polar; Column length: 3 m; Column type: Packed; Start T: 179 C; CAS no: 504290; 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):

      1893.5 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 50 C; End T: 240 C; Start time: 2 min; CAS no: 504290; Active phase: Supelcowax-10; Carrier gas: He; Phase thickness: 0.32 um; Data type: Normal alkane RI; Authors: Barrio, M.E.; Lliberia, J.Ll.; Comellas, L.; Broto-Puig, F., Pyrolysis-gas chromatography applied to the study of organic matter evolution in sewage sludge-amended soils using nitrogen-phosphorus, flame ionization and mass spectrometric detection, J. Chromatogr. A, 719, 1996, 131-139.) NIST Spectra nist ri
    • Retention Index (Linear):

      1002 (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: 504290; 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
      1873 (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: 504290; 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: 210.6±0.0 °C at 760 mmHg
Vapour Pressure: 0.2±0.4 mmHg at 25°C
Enthalpy of Vaporization: 44.7±3.0 kJ/mol
Flash Point: 98.7±7.0 °C
Index of Refraction: 1.588
Molar Refractivity: 28.6±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 0.62
ACD/LogD (pH 5.5): -0.64
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 3.11
ACD/LogD (pH 7.4): 0.47
ACD/BCF (pH 7.4): 1.28
ACD/KOC (pH 7.4): 39.65
Polar Surface Area: 39 Å2
Polarizability: 11.3±0.5 10-24cm3
Surface Tension: 51.2±3.0 dyne/cm
Molar Volume: 84.9±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) = 0.53
 Log Kow (Exper. database match) = 0.48
 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): 0.0975 (Modified Grain method)
 MP (exp database): 57.5 deg C
 BP (exp database): 210.6 deg C
 Subcooled liquid VP: 0.195 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): 4.727e+004
 log Kow used: 0.48 (expkow database)
 no-melting pt equation used
 Water Sol (Exper. database match) = 8.9e+005 mg/L (21 deg C)
 Exper. Ref: BEILSTEIN

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 1e+006 mg/L
 Wat Sol (Exper. database match) = 890000.00
 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: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 2.554E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 0.48 (exp database)
 Log Kaw used: -6.992 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 7.472
 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): 26 Pa (0.195 mm Hg)
 Log Koa (Koawin est ): 7.472
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 1.15E-007 
 Octanol/air (Koa) model: 7.28E-006 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 4.17E-006 
 Mackay model : 9.23E-006 
 Octanol/air (Koa) model: 0.000582 

 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): 6.7E-006 (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: 0.48 (expkow database)

 Volatilization from Water:
 Henry LC: 2.49E-009 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 2.281E+005 hours (9505 days)
 Half-Life from Model Lake : 2.489E+006 hours (1.037E+005 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 0.0329 12.6 1000 
 Water 44.8 900 1000 
 Soil 55.1 1.8e+003 1000 
 Sediment 0.0885 8.1e+003 0 
 Persistence Time: 975 hr




 

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