ChemSpider 2D Image | 2744 | C10H9N

2744

  • Molecular FormulaC10H9N
  • Average mass143.185 Da
  • Monoisotopic mass143.073502 Da
  • ChemSpider ID6792

More details:






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

202-084-6 [EINECS]
2744
6-Methylchinolin [German] [ACD/IUPAC Name]
6-Méthylquinoléine [French] [ACD/IUPAC Name]
6-Methylquinoline [ACD/IUPAC Name]
91-62-3 [RN]
MFCD00006804 [MDL number]
p-Toluquinoline
Quinoline, 6-methyl- [ACD/Index Name]
VC0550000
More...

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

K14453I13N [DBID]
NSC 4152 [DBID]
108928_ALDRICH [DBID]
66180_FLUKA [DBID]
AI3-08869 [DBID]
AI3-11528 [DBID]
AIDS020531 [DBID]
AIDS-020531 [DBID]
BRN 0110309 [DBID]
BRN 0110336 [DBID]
More...
  • References
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Colourless oily liquid; Pungent heavy quinoline-like odour Food and Agriculture Organization of the United Nations 6-Methylquinoline
      Not Available Novochemy [NC-01043]
    • Safety:

      20/21/22 Novochemy [NC-01043]
      20/21/36/37/39 Novochemy [NC-01043]
      22-36/38-68 Alfa Aesar B21892
      26-36/37 Alfa Aesar B21892
      GHS07; GHS09 Novochemy [NC-01043]
      H304; H403 Novochemy [NC-01043]
      H341-H302-H315-H319 Alfa Aesar B21892
      P280-P281-P305+P351+P338-P362-P405-P501a Alfa Aesar B21892
      P332+P313; P305+P351+P338 Novochemy [NC-01043]
      Warning Alfa Aesar B21892
      Warning Novochemy [NC-01043]
      WARNING: Irritates skin and eyes, harmful if swallowed Alfa Aesar B21892
      Xn Novochemy [NC-01043]
  • Gas Chromatography
    • Retention Index (Kovats):

      1338 (estimated with error: 83) NIST Spectra mainlib_291569, replib_3975, replib_228760
      1343 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.22 mm; Column length: 50 m; Column type: Capillary; Start T: 140 C; CAS no: 91623; Active phase: OV-101; Carrier gas: N2; Data type: Kovats RI; Authors: Berlizov, Yu.S.; Nabivach, V.M.; Mitrikov, V.P., Capillary gas chromatography of alkylquinolines, Zh. Anal. Khim., 62(6), 1987, 1119-1124., Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column type: Capillary; Start T: 140 C; CAS no: 91623; Active phase: OV-101; Carrier gas: He; Data type: Kovats RI; Authors: Dmitrikov, V.P.; Nabivach, V.M., Physico-chemical regularities of quinoline bases retention in gas chromatography, Coke Chem. (Engl. Transl.), , 1995, 27-34.) NIST Spectra nist ri
      1358 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.22 mm; Column length: 50 m; Column type: Capillary; Start T: 160 C; CAS no: 91623; Active phase: OV-101; Carrier gas: N2; Data type: Kovats RI; Authors: Berlizov, Yu.S.; Nabivach, V.M.; Mitrikov, V.P., Capillary gas chromatography of alkylquinolines, Zh. Anal. Khim., 62(6), 1987, 1119-1124., Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column type: Capillary; Start T: 160 C; CAS no: 91623; Active phase: OV-101; Carrier gas: He; Data type: Kovats RI; Authors: Dmitrikov, V.P.; Nabivach, V.M., Physico-chemical regularities of quinoline bases retention in gas chromatography, Coke Chem. (Engl. Transl.), , 1995, 27-34.) NIST Spectra nist ri
      1335 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.23 mm; Column length: 20 m; Column type: Capillary; Start T: 150 C; CAS no: 91623; Active phase: OV-101; Carrier gas: N2; Data type: Kovats RI; Authors: Morishita, F.; Morimoto, S.; Kojima, T., Prediction of molecular structures of aza-arenes by retention indices and fluorescence spectra, J. Hi. Res. Chromatogr. & Chromatogr. Comm., 9, 1986, 688-692.) NIST Spectra nist ri
      1995 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Start T: 140 C; CAS no: 91623; Active phase: PEG-20M; Carrier gas: N2; Data type: Kovats RI; Authors: Berlizov, Yu.S.; Nabivach, V.M.; Mitrikov, V.P., Capillary gas chromatography of alkylquinolines, Zh. Anal. Khim., 62(6), 1987, 1119-1124., Program type: Isothermal; Col... (show more) umn class: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Start T: 140 C; CAS no: 91623; Active phase: PEG-20M; Carrier gas: N2; Data type: Kovats RI; Authors: Buryan, P.; Macak, J.; Triska, J.; Vodicka, L.; Berlizov, Yu.S.; Dmitrikov, V.P.; Nabivach, V.M., Kovats retention indices of alkylquinolines on capillary columns, J. Chromatogr., 391, 1987, 89-96., Program type: Isothermal; Col... (show more) umn class: Standard polar; Column type: Capillary; Start T: 140 C; CAS no: 91623; Active phase: PEG-20M; Carrier gas: He; Data type: Kovats RI; Authors: Dmitrikov, V.P.; Nabivach, V.M., Physico-chemical regularities of quinoline bases retention in gas chromatography, Coke Chem. (Engl. Transl.), , 1995, 27-34.) NIST Spectra nist ri
      2020 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Start T: 160 C; CAS no: 91623; Active phase: PEG-20M; Carrier gas: N2; Data type: Kovats RI; Authors: Berlizov, Yu.S.; Nabivach, V.M.; Mitrikov, V.P., Capillary gas chromatography of alkylquinolines, Zh. Anal. Khim., 62(6), 1987, 1119-1124., Program type: Isothermal; Col... (show more) umn class: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Start T: 160 C; CAS no: 91623; Active phase: PEG-20M; Carrier gas: N2; Data type: Kovats RI; Authors: Buryan, P.; Macak, J.; Triska, J.; Vodicka, L.; Berlizov, Yu.S.; Dmitrikov, V.P.; Nabivach, V.M., Kovats retention indices of alkylquinolines on capillary columns, J. Chromatogr., 391, 1987, 89-96., Program type: Isothermal; Col... (show more) umn class: Standard polar; Column type: Capillary; Start T: 160 C; CAS no: 91623; Active phase: PEG-20M; Carrier gas: He; Data type: Kovats RI; Authors: Dmitrikov, V.P.; Nabivach, V.M., Physico-chemical regularities of quinoline bases retention in gas chromatography, Coke Chem. (Engl. Transl.), , 1995, 27-34.) NIST Spectra nist ri
      2016 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column diameter: 0.23 mm; Column length: 20 m; Column type: Capillary; Start T: 150 C; CAS no: 91623; Active phase: PEG-20M; Carrier gas: N2; Data type: Kovats RI; Authors: Morishita, F.; Morimoto, S.; Kojima, T., Prediction of molecular structures of aza-arenes by retention indices and fluorescence spectra, J. Hi. Res. Chromatogr. & Chromatogr. Comm., 9, 1986, 688-692.) NIST Spectra nist ri
    • Retention Index (Lee):

      230.75 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.22 mm; Column length: 25 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 50 C; End T: 300 C; CAS no: 91623; Active phase: OV-101; Carrier gas: H2; Data type: Lee RI; Authors: Blanco, C.G.; Blanco, J.; Bermejo, J.; Guillen, M.D., Capillary gas chromatography of some polycyclic aromatic compounds on several stationary phases, J. Chromatogr., 465, 1989, 378-385.) NIST Spectra nist ri
      229.82 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.3 mm; Column length: 12 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 50 C; End T: 250 C; CAS no: 91623; Active phase: SE-52; Carrier gas: He; Phase thickness: 0.34 um; Data type: Lee RI; Authors: Lee, M.L.; Vassilaros, D.L.; White, C.M.; Novotny, M., Retention Indices for Programmed-Temperature Capillary-Column Gas Chromatography of Polycyclic Aromatic Hydrocarbons, Anal. Chem., 51(6), 1979, 768-773.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      1351.3 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 25 m; Column type: Capillary; Description: 70 0C (1 min) ^ 10 0C/min -> 130 0C ^ 6 0C/min -> 260 0C (20 min); CAS no: 91623; Active phase: SE-52; Carrier gas: He; Phase thickness: 0.17 um; Data type: Normal alkane RI; Authors: Onuska, F.I.; Terry, K.A., Identification and quantitative analysis of nigrogen-containing polycyclic aromatic hydrocarbons in sediments, J. Hi. Res. Chromatogr., 12, 1989, 362-367.) NIST Spectra nist ri
    • Retention Index (Linear):

      1321.2 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; Heat rate: 8 K/min; Start T: 35 C; End T: 300 C; CAS no: 91623; Active phase: OV-1; Data type: Linear RI; Authors: Gautzsch, R.; Zinn, P., Use of incremental models to estimate the retention indexes of aromatic compounds, Chromatographia, 43(3/4), 1996, 163-176.) NIST Spectra nist ri
      2062 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column length: 3.05 m; Column type: Packed; Heat rate: 8 K/min; Start T: 40 C; End T: 200 C; End time: 60 min; Start time: 4 min; CAS no: 91623; Active phase: Carbowax 20M; Substrate: Supelcoport; Data type: Linear RI; Authors: Peng, C.T.; Yang, Z.C.; Ding, S.F., Prediction of rentention idexes. II. Structure-retention index relationship on polar columns, J. Chromatogr., 586, 1991, 85-112.) 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: 258.6±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 47.6±3.0 kJ/mol
Flash Point: 104.4±11.3 °C
Index of Refraction: 1.625
Molar Refractivity: 47.0±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.54
ACD/LogD (pH 5.5): 2.39
ACD/BCF (pH 5.5): 34.99
ACD/KOC (pH 5.5): 394.75
ACD/LogD (pH 7.4): 2.57
ACD/BCF (pH 7.4): 52.33
ACD/KOC (pH 7.4): 590.33
Polar Surface Area: 13 Å2
Polarizability: 18.6±0.5 10-24cm3
Surface Tension: 44.1±3.0 dyne/cm
Molar Volume: 133.0±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) =  2.69
    Log Kow (Exper. database match) =  2.57
       Exper. Ref:  Hansch,C et al. (1995)
    Log Kow (Exper. database match) =  2.47
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  257.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  54.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0134  (Modified Grain method)
    MP  (exp database):  39 deg C
    BP  (exp database):  257.6 deg C
    VP  (exp database):  8.84E-03 mm Hg at 25 deg C
    Subcooled liquid VP: 0.0122 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):  631.1
       log Kow used: 2.47 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2367.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.60E-007  atm-m3/mole
   Group Method:   1.65E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.000E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.47  (exp database)
  Log Kaw used:  -4.508  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.978
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7340
   Biowin2 (Non-Linear Model)     :   0.8253
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8079  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5726  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3769
   Biowin6 (MITI Non-Linear Model):   0.3589
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1083
 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):  1.63 Pa (0.0122 mm Hg)
  Log Koa (Koawin est  ): 6.978
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.84E-006 
       Octanol/air (Koa) model:  2.33E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.66E-005 
       Mackay model           :  0.000148 
       Octanol/air (Koa) model:  0.000187 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  30.4189 E-12 cm3/molecule-sec
      Half-Life =     0.352 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.219 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000107 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2976
      Log Koc:  3.474 

 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 = 1.202 (BCF = 15.92)
       log Kow used: 2.47 (expkow database)

 Volatilization from Water:
    Henry LC:  1.65E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      425.8  hours   (17.74 days)
    Half-Life from Model Lake :       4746  hours   (197.7 days)

 Removal In Wastewater Treatment:
    Total removal:               3.10  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.91  percent
    Total to Air:                0.09  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.809           8.44         1000       
   Water     27.4            360          1000       
   Soil      71.6            720          1000       
   Sediment  0.182           3.24e+003    0          
     Persistence Time: 447 hr




                    

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