ChemSpider 2D Image | 3-Phenylpyridine | C11H9N

3-Phenylpyridine

  • Molecular FormulaC11H9N
  • Average mass155.196 Da
  • Monoisotopic mass155.073502 Da
  • ChemSpider ID13285

More details:






Validated by Experts, Validated by Users, Non-Validated, Removed by Users

1008-88-4 [RN]
213-762-6 [EINECS]
3-(Hydroxymethyl)pyridine
3-Phenylpyridin [German] [ACD/IUPAC Name]
3-Phenylpyridine [ACD/IUPAC Name]
3-Phenyl-pyridine
3-Phénylpyridine [French] [ACD/IUPAC Name]
MFCD00006380 [MDL number]
Pyridine, 3-phenyl- [ACD/Index Name]
[1008-88-4]
More...

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

EDZ6KB7JVC [DBID]
209732_ALDRICH [DBID]
CCRIS 4693 [DBID]
e2 [DBID]
UNII:EDZ6KB7JVC [DBID]
UNII-EDZ6KB7JVC [DBID]
ZINC02040069 [DBID]
  • Experimental Physico-chemical Properties
  • 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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