3-Cyanopyridine C6H4N2 structure

C6H4N2 structure
Molecular Formula C6H4N2
Average mass 104.109 Da
Density 1.1±0.1 g/cm3
Boiling Point 203.0±13.0 °C at 760 mmHg
Flash Point 84.4±0.0 °C
Molar Refractivity 29.1±0.4 cm3
Polarizability 11.5±0.5 10-24cm3
Surface Tension 51.4±5.0 dyne/cm
Molar Volume 92.8±5.0 cm3
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      White Solid Novochemy
      [NC-31305]
      white to beige solid Oxford University Chemical Safety Data (No longer updated) More details
    • Stability:

      Incompatible with strong oxidizing agents, strong reducing agents, strong acids, strong bases. Oxford University Chemical Safety Data (No longer updated) More details
    • Toxicity:

      ORL-RAT LD50 1185 mg kg-1 Oxford University Chemical Safety Data (No longer updated) More details
    • Safety:

      20/21/36/37/39 Novochemy
      [NC-31305]
      22-36/37/38 Alfa Aesar A14850
      26-36/37 Alfa Aesar A14850
      36/37/38 Novochemy
      [NC-31305]
      GHS07 Biosynth W-108955
      GHS07; GHS09 Novochemy
      [NC-31305]
      H302; H315; H319; H335 Biosynth W-108955
      H302-H315-H319-H335 Alfa Aesar A14850
      H332; H403 Novochemy
      [NC-31305]
      P261; P305+P351+P338 Biosynth W-108955
      P280h-P305+P351+P338 Alfa Aesar A14850
      P305+P351+P338; P376; P270 Novochemy
      [NC-31305]
      R52/53 Novochemy
      [NC-31305]
      Safety glasses, adequate ventilation. Oxford University Chemical Safety Data (No longer updated) More details
      Warning Alfa Aesar A14850
      Warning Biosynth W-108955
      Warning Novochemy
      [NC-31305]
      WARNING: Irritates skin and eyes, harmful if swallowed Alfa Aesar A14850
      Xn Abblis Chemicals AB1001139
  • Gas Chromatography
    • Retention Index (Kovats):

      952 (estimated with error: 83) NIST Spectra mainlib_230614, replib_135454, replib_155088
    • Retention Index (Normal Alkane):

      964.9 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Heat rate: 20 K/min; Start T: 50 C; End T: 250 C; Start time: 1 min; CAS no: 100549; Active phase: HP-1; Carrier gas: He; Data type: Normal alkane RI; Authors: Katritzky, A.R.; Ignatchenko, E.S.; Barcock, R.A.; Lobanov, V.S.; Karelson, M., Prediction of gas chromatographic retention times and response factors using a general quantitative structure — property relationship treatment, Anal. Chem., 66, 1994, 1799-1807.) NIST Spectra nist ri
      1012 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 30 C; End T: 260 C; End time: 28 min; Start time: 2 min; CAS no: 100549; Active phase: HP-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Leffingwell, J.C.; Alford, E.D., Volatile constituents of Perique tobacco, Electron. J. Environ. Agric. Food Chem., 4(2), 2005, 899-915.) NIST Spectra nist ri
      1877.5 (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: 100549; 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):

      1007 (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: 100549; 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
      1875 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 50 C; End T: 230 C; End time: 60 min; CAS no: 100549; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Shimoda, M.; Shiratsuchi, H.; Nakada, Y.; Wu, Y.; Osajima, Y., Identification and sensory characterization of volatile flavor compounds in sesame seed oil, J. Agric. Food Chem., 44, 1996, 3909-3912.) 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: 203.0±13.0 °C at 760 mmHg
Vapour Pressure: 0.3±0.4 mmHg at 25°C
Enthalpy of Vaporization: 43.9±3.0 kJ/mol
Flash Point: 84.4±0.0 °C
Index of Refraction: 1.540
Molar Refractivity: 29.1±0.4 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.50
ACD/LogD (pH 5.5): 0.52
ACD/BCF (pH 5.5): 1.48
ACD/KOC (pH 5.5): 45.99
ACD/LogD (pH 7.4): 0.52
ACD/BCF (pH 7.4): 1.48
ACD/KOC (pH 7.4): 45.99
Polar Surface Area: 37 Å2
Polarizability: 11.5±0.5 10-24cm3
Surface Tension: 51.4±5.0 dyne/cm
Molar Volume: 92.8±5.0 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) = 0.35
 Log Kow (Exper. database match) = 0.36
 Exper. Ref: Sangster (1994)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 200.84 (Adapted Stein & Brown method)
 Melting Pt (deg C): 25.39 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.135 (Modified Grain method)
 MP (exp database): 51 deg C
 BP (exp database): 206.9 deg C
 VP (exp database): 2.96E-01 mm Hg at 25 deg C
 Subcooled liquid VP: 0.535 mm Hg (25 deg C, exp database VP )

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 3.042e+004
 log Kow used: 0.36 (expkow database)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 96246 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
 Class(es) found:
 Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 6.81E-008 atm-m3/mole
 Group Method: 4.99E-008 atm-m3/mole
 Exper Database: 2.74E-07 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 6.079E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 0.36 (exp database)
 Log Kaw used: -4.951 (exp database)
 Log Koa (KOAWIN v1.10 estimate): 5.311
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.8504
 Biowin2 (Non-Linear Model) : 0.9894
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.6725 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.6136 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.4734
 Biowin6 (MITI Non-Linear Model): 0.4439
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 1.0954
 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): 71.3 Pa (0.535 mm Hg)
 Log Koa (Koawin est ): 5.311
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 4.21E-008 
 Octanol/air (Koa) model: 5.02E-008 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 1.52E-006 
 Mackay model : 3.36E-006 
 Octanol/air (Koa) model: 4.02E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 0.0653 E-12 cm3/molecule-sec
 Half-Life = 163.720 Days (12-hr day; 1.5E6 OH/cm3)
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 2.44E-006 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 98.14
 Log Koc: 1.992 

 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: 0.36 (expkow database)

 Volatilization from Water:
 Henry LC: 2.74E-007 atm-m3/mole (Henry experimental database)
 Half-Life from Model River: 2181 hours (90.89 days)
 Half-Life from Model Lake : 2.388E+004 hours (995.1 days)

 Removal In Wastewater Treatment:
 Total removal: 1.87 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.76 percent
 Total to Air: 0.02 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 2.45 3.93e+003 1000 
 Water 47.8 900 1000 
 Soil 49.6 1.8e+003 1000 
 Sediment 0.0939 8.1e+003 0 
 Persistence Time: 777 hr




 

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