4-cyanopyridine C6H4N2 structure

C6H4N2 structure
Molecular Formula C6H4N2
Average mass 104.109 Da
Density 1.1±0.1 g/cm3
Boiling Point 196.3±13.0 °C at 760 mmHg
Flash Point 82.7±5.0 °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:

      beige solid Oxford University Chemical Safety Data (No longer updated) More details
      Not Available Novochemy
      [NC-07092]
    • Stability:

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 Oxford University Chemical Safety Data (No longer updated) More details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

      20/21/22 Novochemy
      [NC-07092]
      20/21/36/37/39 Novochemy
      [NC-07092]
      22-36 Alfa Aesar A10286
      26-36 Alfa Aesar A10286
      GHS07 Biosynth Q-200466
      GHS07; GHS09 Novochemy
      [NC-07092]
      H302; H312; H332 Biosynth Q-200466
      H302-H319 Alfa Aesar A10286
      H332; H403 Novochemy
      [NC-07092]
      Harmful/Store under Argon SynQuest 3H37-1-16
      P261; P280; P302+P352; P304+P340; P305+P351+P338; P312 Biosynth Q-200466
      P280f-P305+P351+P338 Alfa Aesar A10286
      P305+P351+P338; P376; P270 Novochemy
      [NC-07092]
      R52/53 Novochemy
      [NC-07092]
      Safety glasses, adequate ventilation. Oxford University Chemical Safety Data (No longer updated) More details
      Warning Alfa Aesar A10286
      Warning Biosynth Q-200466
      Warning Novochemy
      [NC-07092]
      WARNING: Irritates skin and eyes, harmful if swallowed Alfa Aesar A10286
      Xn Abblis Chemicals AB1001189
  • Gas Chromatography
    • Retention Index (Kovats):

      952 (estimated with error: 83) NIST Spectra mainlib_233456, replib_62216, replib_135452, replib_70782
      955 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column length: 1 m; Column type: Packed; Start T: 130 C; CAS no: 100481; Active phase: OV-101; Carrier gas: Ar; Substrate: Chromosorb W HP; Data type: Kovats RI; Authors: Osmialowski, K.; Halkiewicz, J.; Radecki, A.; Kaliszan, R., Quantum chemical parameters in correlation analysis of gas-liquid chromatographic retention indices of amines, J. Chromatogr., 346, 1985, 53-60.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      955 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column type: Capillary; Start T: 130 C; CAS no: 100481; Active phase: OV-101; Data type: Normal alkane RI; Authors: Qi, Y.; Yang, J.; Xu, L., correlation analysis of the structures and gas liquid chromatographic retention indices of amines, Chin. J. Anal. Chem., 28(2), 2000, 223-227.) NIST Spectra nist ri
      933.5 (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: 100481; 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
    • Retention Index (Linear):

      978 (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: 100481; 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
      1665 (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: 100481; 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: 196.3±13.0 °C at 760 mmHg
Vapour Pressure: 0.4±0.4 mmHg at 25°C
Enthalpy of Vaporization: 43.3±3.0 kJ/mol
Flash Point: 82.7±5.0 °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: 0.41
ACD/LogD (pH 5.5): 0.50
ACD/BCF (pH 5.5): 1.42
ACD/KOC (pH 5.5): 44.85
ACD/LogD (pH 7.4): 0.50
ACD/BCF (pH 7.4): 1.43
ACD/KOC (pH 7.4): 44.86
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) = 0.46
 Exper. Ref: Hansch,C et al. (1995)

 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): 0.0517 (Modified Grain method)
 MP (exp database): 79 deg C
 BP (exp database): 213.5 deg C
 Subcooled liquid VP: 0.169 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): 2.499e+004
 log Kow used: 0.46 (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: 9.29E-07 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 2.834E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 0.46 (exp database)
 Log Kaw used: -4.420 (exp database)
 Log Koa (KOAWIN v1.10 estimate): 4.880
 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): 22.5 Pa (0.169 mm Hg)
 Log Koa (Koawin est ): 4.880
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 1.33E-007 
 Octanol/air (Koa) model: 1.86E-008 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 4.81E-006 
 Mackay model : 1.07E-005 
 Octanol/air (Koa) model: 1.49E-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): 7.73E-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: 0.46 (expkow database)

 Volatilization from Water:
 Henry LC: 9.29E-007 atm-m3/mole (Henry experimental database)
 Half-Life from Model River: 644.1 hours (26.84 days)
 Half-Life from Model Lake : 7112 hours (296.3 days)

 Removal In Wastewater Treatment:
 Total removal: 1.91 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.77 percent
 Total to Air: 0.05 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 4.21 3.93e+003 1000 
 Water 49.3 900 1000 
 Soil 46.3 1.8e+003 1000 
 Sediment 0.0974 8.1e+003 0 
 Persistence Time: 676 hr




 

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