ChemSpider 2D Image | 2-Phenylpyridine | C11H9N

2-Phenylpyridine

  • Molecular FormulaC11H9N
  • Average mass155.196 Da
  • Monoisotopic mass155.073502 Da
  • ChemSpider ID13286

More details:






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

1008-89-5 [RN]
2-phenyl pyridine
2-Phenylpyridin [German] [ACD/IUPAC Name]
2-Phenylpyridine [ACD/IUPAC Name] [Wiki]
2-Phénylpyridine [French] [ACD/IUPAC Name]
azabiphenyl
phenylpyridine
Pyridine, 2-phenyl- [ACD/Index Name]
(Pyridin-2-yl)benzene
'1008-89-5
More...

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

AIDS020368 [DBID]
AIDS-020368 [DBID]
MFCD00006280 [DBID]
NSC 89291 [DBID]
NSC89291 [DBID]
P33402_ALDRICH [DBID]
ZINC01574927 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Not Available Novochemy [NC-29407]
      yellow liquid Oxford University Chemical Safety Data (No longer updated) More details
    • Stability:

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 Oxford University Chemical Safety Data (No longer updated) More details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

      20/21/22 Novochemy [NC-29407]
      20/21/36/37/39 Novochemy [NC-29407]
      26-37 Alfa Aesar L07861
      36/38 Alfa Aesar L07861
      GHS07 Biosynth W-108933
      GHS07; GHS09 Novochemy [NC-29407]
      H315; H319; H335 Biosynth W-108933
      H315-H319 Alfa Aesar L07861
      H332; H403 Novochemy [NC-29407]
      IRRITANT Alfa Aesar L07861
      IRRITANT, IRRITANT-HARMFUL Matrix Scientific 008704
      Irritant/Store under Argon SynQuest 3H32-1-F4, 74274
      P261; P305+P351+P338 Biosynth W-108933
      P280-P305+P351+P338-P362-P321-P332+P313-P337+P313 Alfa Aesar L07861
      P332+P313; P305+P351+P338 Novochemy [NC-29407]
      R52/53 Novochemy [NC-29407]
      Safety glasses, adequate ventilation. Oxford University Chemical Safety Data (No longer updated) More details
      Warning Alfa Aesar L07861
      Warning Biosynth W-108933
      Warning Novochemy [NC-29407]
      WARNING: Irritates skin and eyes Alfa Aesar L07861
  • Gas Chromatography
    • Retention Index (Kovats):

      1361 (estimated with error: 83) NIST Spectra mainlib_229244, replib_61525
    • Retention Index (Lee):

      248.91 (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: 1008895; 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
      250.24 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 12 m; Column type: Capillary; CAS no: 1008895; Active phase: SE-52; Data type: Lee RI; Authors: Hasegawa, K.; Usami, S.; Higashide, A., Analysis of amino polycyclic aromatic hydrocarbons and polycyclic aromatic nitrogen heterocycles, Nippon Kagaku Kaishi, , 1990, 777-788.) NIST Spectra nist ri
      250.38 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 12 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 50 C; End T: 270 C; CAS no: 1008895; Active phase: SE-52; Data type: Lee RI; Authors: Hasegawa, K.; Usami, S.; Higashide, A., Analysis of amino polycyclic aromatic hydrocarbons and polycyclic aromatic nitrogen heterocycles, Nippon Kagaku Kaishi, , 1990, 777-788.) NIST Spectra nist ri
      249.73 (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: 1008895; 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):

      1438 (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: 1008895; 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
    • Retention Index (Linear):

      1466 (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: 1008895; 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

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

Density: 1.0±0.1 g/cm3
Boiling Point: 270.8±9.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 48.9±3.0 kJ/mol
Flash Point: 113.3±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: 2.63
ACD/LogD (pH 5.5): 2.42
ACD/BCF (pH 5.5): 39.94
ACD/KOC (pH 5.5): 476.16
ACD/LogD (pH 7.4): 2.46
ACD/BCF (pH 7.4): 43.33
ACD/KOC (pH 7.4): 516.55
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
    Log Kow (Exper. database match) =  2.63
       Exper. Ref:  Hansch,C et al. (1995)

 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):  0.00449  (Modified Grain method)
    BP  (exp database):  271 deg C
    Subcooled liquid VP: 0.00897 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):  408.3
       log Kow used: 2.63 (expkow database)
       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]:  2.246E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.63  (exp database)
  Log Kaw used:  -4.655  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.285
      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):  1.2 Pa (0.00897 mm Hg)
  Log Koa (Koawin est  ): 7.285
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.51E-006 
       Octanol/air (Koa) model:  4.73E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  9.06E-005 
       Mackay model           :  0.000201 
       Octanol/air (Koa) model:  0.000378 

 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): 0.000146 (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 = 1.325 (BCF = 21.14)
       log Kow used: 2.63 (expkow database)

 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:               3.55  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.42  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       1.14            63.7         1000       
   Water     19.9            900          1000       
   Soil      78.8            1.8e+003     1000       
   Sediment  0.208           8.1e+003     0          
     Persistence Time: 1.12e+003 hr




                    

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