3-cyanopyridine c6h4n2 structure

Contents

• Retention Index (Linear):

• Experimental data
• Predicted – ACD/Labs
• Predicted – EPISuite
• Predicted – ChemAxon
• Predicted – Mcule

• Experimental Physico-chemical Properties

  • Experimental Melting Point:

    50 °CTCIC0456

    48-51 °CAlfa Aesar

    50 °COxford University Chemical Safety Data (No longer updated)More details

    48-51 °CMerck Millipore1397, 802658

    51 °CJean-Claude Bradley Open Melting Point Dataset22517

    50 °CJean-Claude Bradley Open Melting Point Dataset16000, 3872

    48-51 °CAlfa AesarA14850

    48-52 °CLabNetworkLN00008274

  • Experimental Boiling Point:

    206-208 °CAlfa Aesar

    201 °COxford University Chemical Safety Data (No longer updated)More details

    206-208 °CAlfa AesarA14850

    201 °CLabNetworkLN00008274

  • Experimental LogP:

    0. 503Vitas-MSTK046164

  • Experimental Flash Point:

    84 °CAlfa Aesar

    84 °COxford University Chemical Safety Data (No longer updated)More details

    84 °CAlfa Aesar

    84 °F (28. 8889 °C)Alfa AesarA14850

    184 °CLabNetworkLN00008274

  • Experimental Gravity:

    1. 16 g/mLAlfa AesarA14850

    1. 159 g/mLFluorochem

    1. 159 g/lFluorochem234028

• Predicted Physico-chemical Properties

  • Predicted Melting Point:

    50 °CTCI

    50 °CTCIC0456

• Miscellaneous

  • Appearance:

    White SolidNovochemy[NC-31305]

    white to beige solidOxford University Chemical Safety Data (No longer updated)More details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 Oxford University Chemical Safety Data (No longer updated)More details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    ORL-RAT LD50 1185 mg kg-1Oxford University Chemical Safety Data (No longer updated)More details

  • Safety:

    20/21/36/37/39Novochemy[NC-31305]

    22-36/37/38Alfa AesarA14850

    26-36/37Alfa AesarA14850

    36/37/38Novochemy[NC-31305]

    GHS07BiosynthW-108955

    GHS07; GHS09Novochemy[NC-31305]

    H302; H315; H319; H335BiosynthW-108955

    H302-H315-H319-H335Alfa AesarA14850

    H332; H403Novochemy[NC-31305]

    P261; P305+P351+P338BiosynthW-108955

    P280h-P305+P351+P338Alfa AesarA14850

    P305+P351+P338; P376; P270Novochemy[NC-31305]

    R52/53Novochemy[NC-31305]

    Safety glasses, adequate ventilation. Oxford University Chemical Safety Data (No longer updated)More details

    WarningAlfa AesarA14850

    WarningBiosynthW-108955

    WarningNovochemy[NC-31305]

    WARNING: Irritates skin and eyes, harmful if swallowedAlfa AesarA14850

    XnAbblis ChemicalsAB1001139

• Gas Chromatography

  • Retention Index (Kovats):

    952 (estimated with error: 83)NIST Spectramainlib_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 Spectranist 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 Spectranist 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 Spectranist 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 Spectranist 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 Spectranist ri

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

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. 35Log Kow (Exper. database match) = 0. 36Exper. 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 CBP (exp database): 206. 9 deg CVP (exp database): 2. 96E-01 mm Hg at 25 deg CSubcooled 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+004log Kow used: 0. 36 (expkow database)no-melting pt equation usedWater Sol Estimate from Fragments: Wat Sol (v1. 01 est) = 96246 mg/LECOSAR Class Program (ECOSAR v0. 99h): Class(es) found: Neutral OrganicsHenrys Law Constant (25 deg C) [HENRYWIN v3. 10]: Bond Method : 6. 81E-008 atm-m3/moleGroup Method: 4. 99E-008 atm-m3/moleExper Database: 2. 74E-07 atm-m3/moleHenrys LC [VP/WSol estimate using EPI values]: 6. 079E-007 atm-m3/moleLog 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. 311Log Koa (experimental database): NoneProbability of Rapid Biodegradation (BIOWIN v4. 10): Biowin1 (Linear Model) : 0. 8504Biowin2 (Non-Linear Model) : 0. 9894Expert 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. 4734Biowin6 (MITI Non-Linear Model): 0. 4439Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 1. 0954Ready Biodegradability Prediction: NOHydrocarbon 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. 311Kp (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-secHalf-Life = 163. 720 Days (12-hr day; 1. 5E6 OH/cm3)Ozone Reaction: No Ozone Reaction EstimationFraction sorbed to airborne particulates (phi): 2. 44E-006 (Junge, Mackay)Note: the sorbed fraction may be resistant to atmospheric oxidationSoil Adsorption Coefficient (PCKOCWIN v1. 66): Koc : 98. 14Log 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 percentTotal biodegradation: 0. 09 percentTotal sludge adsorption: 1. 76 percentTotal 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 

Click to predict properties on the Chemicalize site

• 1-Click Docking
• 1-Click Scaffold Hop