3-Phenylpyridine C11H9N structure

Flashcard maker : Lily Taylor

C11H9N structure
Molecular Formula C11H9N
Average mass 155.196 Da
Density 1.0±0.1 g/cm3
Boiling Point 273.5±0.0 °C at 760 mmHg
Flash Point 119.3±11.4 °C
Molar Refractivity 48.9±0.3 cm3
Polarizability 19.4±0.5 10-24cm3
Surface Tension 41.2±3.0 dyne/cm
Molar Volume 147.9±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Predicted – Mcule
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      164 °C Jean-Claude Bradley Open Melting Point Dataset 18708
      164 °C FooDB FDB004418
    • Experimental Boiling Point:

      272 °C Alfa Aesar
      272 °C Matrix Scientific
      272 °C Alfa Aesar B23930
      272 °C Matrix Scientific 042492
      270 °C Biosynth W-200635
      259.4 °C Biosynth J-640105
    • Experimental Optical Rotation:

      1.616 Matrix Scientific 042492
    • Experimental Flash Point:

      110 °C Alfa Aesar
      110 °C Alfa Aesar
      110 °C Biosynth W-200635
      110 °F (43.3333 °C)
      Alfa Aesar B23930
    • Experimental Gravity:

      1.082 g/mL Biosynth W-200635
      1.085 g/mL Alfa Aesar B23930
      1.085 g/mL Matrix Scientific 042492
      110 g/mL Biosynth W-200635
      119.3 g/mL Biosynth J-640105
    • Experimental Refraction Index:

      1.616 Alfa Aesar B23930
      1.616 Matrix Scientific 042492
  • Miscellaneous
    • Appearance:

      Not Available Novochemy
      [NC-07122]
    • Safety:

      20/21/22 Novochemy
      [NC-07122]
      20/21/36/37/39 Novochemy
      [NC-07122]
      26-37 Alfa Aesar B23930
      36/37/38 Alfa Aesar B23930
      GHS07 Biosynth W-200635
      GHS07; GHS09 Novochemy
      [NC-07122]
      H315; H319; H335 Biosynth W-200635
      H315-H319-H335 Alfa Aesar B23930
      H332; H403 Novochemy
      [NC-07122]
      IRRITANT Matrix Scientific 042492
      P261; P305+P351+P338 Biosynth W-200635
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar B23930
      P332+P313; P305+P351+P338 Novochemy
      [NC-07122]
      R52/53 Novochemy
      [NC-07122]
      Warning Alfa Aesar B23930
      Warning Biosynth W-200635
      Warning Novochemy
      [NC-07122]
      WARNING: Irritates lungs, eyes, skin Alfa Aesar B23930
      Xi Abblis Chemicals AB1008231
  • Gas Chromatography
    • Retention Index (Kovats):

      1361 (estimated with error: 83) NIST Spectra mainlib_229240, replib_118635, replib_109659
    • Retention Index (Lee):

      249 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.2 mm; Column length: 50 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 50 C; End T: 280 C; End time: 30 min; CAS no: 1008884; Active phase: HP-5MS; Carrier gas: He; Phase thickness: 0.33 um; Data type: Lee RI; Authors: Wang, S.-F.; Liu, B.-Z.; Sun, K.-J.; Su, Q.-D., Gas chromatographic-mass spectrometric determination of polycyclic aromatic hydrocarbons formed during the pyrolysis of phenylalanine, J. Chromatogr. A, 1025, 2004, 255-261.) NIST Spectra nist ri
      249.84 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.2 mm; Column length: 25 m; Column type: Capillary; Description: 106C(0.2min)=>40C/min=>120C=>3C/min=>310C(10min); CAS no: 1008884; Active phase: HP-5; Carrier gas: He; Phase thickness: 0.11 um; Data type: Lee RI; Authors: Reckendorf, R.M., Identification of phenyl-substituted polycyclic aromatic compounds in ring furnace gases using GC-MS and GC-AED, Chromatographia, 45, 1997, 173-182.) NIST Spectra nist ri
      250.03 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.26 mm; Column length: 30 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 50 C; End T: 300 C; End time: 20 min; Start time: 4 min; CAS no: 1008884; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Lee RI; Authors: Rostad, C.E.; Pereira, W.E., Kovats and Lee retention indices determined by gas chromatography/mass spectrometry for organic compounds of environmental interest, J. Hi. Res. Chromatogr. & Chromatogr. Comm., 9, 1986, 328-334.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      1420 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 50 C; End T: 240 C; Start time: 5 min; CAS no: 1008884; Active phase: DB-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Ishihara, M.; Tsuneya, T.; Shiga, M.; Kawashima, S.; Yamagishi, K.; Yoshida, F.; Sato, H.; Uneyama, K., New pyridine derivatives and basic components in spearmint oil (Mentha gentilis f. cardiaca) and peppermint oil (Mentha piperita), J. Agric. Food Chem., 40(9), 1992, 1647-1655.) NIST Spectra nist ri
      1426 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 50 C; End T: 240 C; Start time: 5 min; CAS no: 1008884; Active phase: DB-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Ishihara, M.; Tsuneya, T.; Shiga, M.; Kawashima, S.; Yamagishi, K.; Yoshida, F.; Sato, H.; Uneyama, K., New pyridine derivatives and basic components in spearmint oil (Mentha gentilis f. cardiaca) and peppermint oil (Mentha piperita), J. Agric. Food Chem., 40(9), 1992, 1647-1655.) NIST Spectra nist ri
      1442 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column length: 60 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 80 C; End T: 230 C; CAS no: 1008884; Active phase: SPB-1; Data type: Normal alkane RI; Authors: Thomas, A.F.; Bassols, F., Occurrence of pyridines and other bases in orange oil, J. Agric. Food Chem., 40(11), 1992, 2236-2243.) NIST Spectra nist ri
      1465.4 (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: 1008884; 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
      1459.1 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.2 mm; Column length: 50 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 50 C; End T: 280 C; End time: 30 min; CAS no: 1008884; Active phase: HP-5MS; Carrier gas: He; Phase thickness: 0.33 um; Data type: Normal alkane RI; Authors: Wang, S.-F.; Liu, B.-Z.; Sun, K.-J.; Su, Q.-D., Gas chromatographic-mass spectrometric determination of polycyclic aromatic hydrocarbons formed during the pyrolysis of phenylalanine, J. Chromatogr. A, 1025, 2004, 255-261.) NIST Spectra nist ri
      2216 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 60 C; End T: 240 C; End time: 5 min; Start time: 1 min; CAS no: 1008884; Active phase: HP-FFAP; Phase thickness: 0.52 um; Data type: Normal alkane RI; Authors: Qian, M.; Reineccius, G., Identification of aroma compounds in Parmigiano-Reggiano cheese by gas chromatography/olfactometry, J. Dairy Sci., 85(6), 2002, 1362-1369.) NIST Spectra nist ri
    • Retention Index (Linear):

      1470 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.26 mm; Column length: 30 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 50 C; End T: 300 C; End time: 20 min; Start time: 4 min; CAS no: 1008884; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Rostad, C.E.; Pereira, W.E., Kovats and Lee retention indices determined by gas chromatography/mass spectrometry for organic compounds of environmental interest, J. Hi. Res. Chromatogr. & Chromatogr. Comm., 9, 1986, 328-334.) NIST Spectra nist ri
      2293 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 60 C; End T: 220 C; CAS no: 1008884; Active phase: HP-Innowax; Carrier gas: N2; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Adamiec, J.; Rossner, J.; Velisek, J.; Cejpek, K.; Savel, J., Minor Strecker degradation products of phenylalanine and phenylglycine, Eur. Food Res. Technol., 212, 2001, 135-140.) NIST Spectra nist ri
      2243 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.24 mm; Column length: 50 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 50 C; End T: 210 C; Start time: 5 min; CAS no: 1008884; Active phase: CP-WAX 57CB; Carrier gas: He; Data type: Linear RI; Authors: Baltes, W.; Mevissen, L., Model reactions on roast aroma formation. VI. Volatile reaction products from the reaction of phenylalanine with glucose during cooking and roasting, Z. Lebensm. Unters. Forsch., 187, 1988, 209-214., 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: 35 C; End T: 195 C; End time: 90 min; Start time: 5 min; CAS no: 1008884; Active phase: Supelcowax-10; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Chung, H.Y., Volatile components in crabmeats of Charybdis feriatus, J. Agric. Food Chem., 47, 1999, 2280-2287.) NIST Spectra nist ri
      2200 (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: 35 C; End T: 195 C; End time: 90 min; Start time: 5 min; CAS no: 1008884; Active phase: Supelcowax-10; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Chung, H.Y., Volatile components in fermented soybean (Glycine max) curds, J. Agric. Food Chem., 47, 1999, 2690-2696.) NIST Spectra nist ri

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

Density: 1.0±0.1 g/cm3
Boiling Point: 273.5±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 49.1±3.0 kJ/mol
Flash Point: 119.3±11.4 °C
Index of Refraction: 1.576
Molar Refractivity: 48.9±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.66
ACD/LogD (pH 5.5): 2.38
ACD/BCF (pH 5.5): 35.90
ACD/KOC (pH 5.5): 426.57
ACD/LogD (pH 7.4): 2.46
ACD/BCF (pH 7.4): 43.75
ACD/KOC (pH 7.4): 519.85
Polar Surface Area: 13 Å2
Polarizability: 19.4±0.5 10-24cm3
Surface Tension: 41.2±3.0 dyne/cm
Molar Volume: 147.9±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) = 2.57

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 280.06 (Adapted Stein & Brown method)
 Melting Pt (deg C): 57.41 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.000317 (Modified Grain method)
 MP (exp database): 164 deg C
 BP (exp database): 272 deg C
 Subcooled liquid VP: 0.00852 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): 460.8
 log Kow used: 2.57 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 1832.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 5.41E-007 atm-m3/mole
 Group Method: 4.77E-007 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 1.405E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 2.57 (KowWin est)
 Log Kaw used: -4.655 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 7.225
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.6472
 Biowin2 (Non-Linear Model) : 0.7243
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.6640 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.6100 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.2909
 Biowin6 (MITI Non-Linear Model): 0.2086
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.8365
 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): 1.14 Pa (0.00852 mm Hg)
 Log Koa (Koawin est ): 7.225
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 2.64E-006 
 Octanol/air (Koa) model: 4.12E-006 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 9.54E-005 
 Mackay model : 0.000211 
 Octanol/air (Koa) model: 0.00033 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 4.0301 E-12 cm3/molecule-sec
 Half-Life = 2.654 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 31.848 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.000153 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 1247
 Log Koc: 3.096 

 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 = 1.278 (BCF = 18.96)
 log Kow used: 2.57 (estimated)

 Volatilization from Water:
 Henry LC: 4.77E-007 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 1530 hours (63.77 days)
 Half-Life from Model Lake : 1.68E+004 hours (700 days)

 Removal In Wastewater Treatment:
 Total removal: 3.34 percent
 Total biodegradation: 0.10 percent
 Total sludge adsorption: 3.21 percent
 Total to Air: 0.03 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 1.16 63.7 1000 
 Water 20.4 900 1000 
 Soil 78.2 1.8e+003 1000 
 Sediment 0.191 8.1e+003 0 
 Persistence Time: 1.11e+003 hr




 

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