ChemSpider 2D Image | 2,7-Dimethylquinoline | C11H11N

2,7-Dimethylquinoline

  • Molecular FormulaC11H11N
  • Average mass157.212 Da
  • Monoisotopic mass157.089142 Da
  • ChemSpider ID6871

More details:






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

2,7-Dimethylchinolin [German] [ACD/IUPAC Name]
2,7-Diméthylquinoléine [French] [ACD/IUPAC Name]
2,7-Dimethylquinoline [ACD/IUPAC Name]
202-242-4 [EINECS]
93-37-8 [RN]
MFCD00006763 [MDL number]
Quinoline, 2,7-dimethyl- [ACD/Index Name]
"QUINOLINE, 2,7-DIMETHYL-"
[93-37-8]
2, 7-Dimethylquinoline
More...

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

145645_ALDRICH [DBID]
CCRIS 4693 [DBID]
NSC 5240 [DBID]
NSC5240 [DBID]
ZINC01680790 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Not Available Novochemy [NC-40212]
    • Safety:

      20/21/22 Novochemy [NC-40212]
      20/21/36/37/39 Novochemy [NC-40212]
      GHS07; GHS09 Novochemy [NC-40212]
      H304; H332; H403 Novochemy [NC-40212]
      P332+P313; P305+P351+P338 Novochemy [NC-40212]
      R22 Novochemy [NC-40212]
      Warning Novochemy [NC-40212]
  • Gas Chromatography
    • Retention Index (Kovats):

      1452 (estimated with error: 83) NIST Spectra mainlib_229251, replib_69584, replib_77719
      1400 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.20 mm; Column length: 15 m; Column type: Capillary; Start T: 140 C; CAS no: 93378; Active phase: OV-101; Carrier gas: N2; Data type: Kovats RI; Authors: Berlizov, Yu.S.; Berezkin, V.G.; Korolev, A.A.; Nabivach, W.M.; Triska, J.; Holik, R.; Vodicka, L., Investigation of chromatographic properties of gass and quartz capillary columns, Zh. Anal. Khim., , 1986, 519-522., 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: 93378; 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 diameter: 0.23 mm; Column length: 20 m; Column type: Capillary; Start T: 150 C; CAS no: 93378; 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., Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column type: Capillary; Start T: 140 C; CAS no: 93378; 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
      1415 (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: 93378; 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: 93378; 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
      1392 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.20 mm; Column length: 15 m; Column type: Capillary; Start T: 140 C; CAS no: 93378; Active phase: OV-101; Carrier gas: N2; Data type: Kovats RI; Authors: Berlizov, Yu.S.; Berezkin, V.G.; Korolev, A.A.; Nabivach, W.M.; Triska, J.; Holik, R.; Vodicka, L., Investigation of chromatographic properties of gass and quartz capillary columns, Zh. Anal. Khim., , 1986, 519-522.) NIST Spectra nist ri
      1393 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.20 mm; Column length: 15 m; Column type: Capillary; Start T: 140 C; CAS no: 93378; Active phase: OV-101; Carrier gas: N2; Data type: Kovats RI; Authors: Berlizov, Yu.S.; Berezkin, V.G.; Korolev, A.A.; Nabivach, W.M.; Triska, J.; Holik, R.; Vodicka, L., Investigation of chromatographic properties of gass and quartz capillary columns, Zh. Anal. Khim., , 1986, 519-522.) NIST Spectra nist ri
      1397 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.20 mm; Column length: 15 m; Column type: Capillary; Start T: 140 C; CAS no: 93378; Active phase: OV-101; Carrier gas: N2; Data type: Kovats RI; Authors: Berlizov, Yu.S.; Berezkin, V.G.; Korolev, A.A.; Nabivach, W.M.; Triska, J.; Holik, R.; Vodicka, L., Investigation of chromatographic properties of gass and quartz capillary columns, Zh. Anal. Khim., , 1986, 519-522.) NIST Spectra nist ri
      1402 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.20 mm; Column length: 15 m; Column type: Capillary; Start T: 140 C; CAS no: 93378; Active phase: OV-101; Carrier gas: N2; Data type: Kovats RI; Authors: Berlizov, Yu.S.; Berezkin, V.G.; Korolev, A.A.; Nabivach, W.M.; Triska, J.; Holik, R.; Vodicka, L., Investigation of chromatographic properties of gass and quartz capillary columns, Zh. Anal. Khim., , 1986, 519-522.) NIST Spectra nist ri
      1425 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 1.5 m; Column type: Packed; CAS no: 93378; Active phase: SE-30; Carrier gas: He; Substrate: Chromosorb G HP (80-100 mesh); Data type: Kovats RI; Authors: Ramsey, J.D.; Lee, T.D.; Osselton, M.D.; Moffat, A.C., Gas-liquid chromatographic retention indices of 296 non-drug substances on SE-30 or OV-1 likely to be encountered in toxicological analyses, J. Chromatogr., 184, 1980, 185-206.) NIST Spectra nist ri
      2018 (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: 93378; 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: 93378; 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: 93378; 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
      2044 (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: 93378; 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: 93378; 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: 93378; 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
      2036 (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: 93378; 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):

      243.54 (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: 93378; 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
      244.04 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.30 mm; Column length: 20 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 40 C; End T: 265 C; Start time: 2 min; CAS no: 93378; Active phase: SE-52; Carrier gas: H2; Phase thickness: 0.25 um; Data type: Lee RI; Authors: Vassilaros, D.L.; Kong, R.C.; Later, D.W.; Lee, M.L., Linear retention index system for polycyclic aromatic compounds. Critical evaluation and additional indices, J. Chromatogr., 252, 1982, 1-20.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      1415 (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: 93378; 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):

      1430 (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: 93378; 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: 1.1±0.1 g/cm3
Boiling Point: 262.0±9.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 48.0±3.0 kJ/mol
Flash Point: 106.5±11.3 °C
Index of Refraction: 1.611
Molar Refractivity: 51.8±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 3.00
ACD/LogD (pH 5.5): 1.99
ACD/BCF (pH 5.5): 11.72
ACD/KOC (pH 5.5): 114.02
ACD/LogD (pH 7.4): 2.83
ACD/BCF (pH 7.4): 81.77
ACD/KOC (pH 7.4): 795.49
Polar Surface Area: 13 Å2
Polarizability: 20.5±0.5 10-24cm3
Surface Tension: 42.2±3.0 dyne/cm
Molar Volume: 149.3±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) =  3.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  274.34  (Adapted Stein & Brown method)
    Melting Pt (deg C):  63.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00536  (Modified Grain method)
    MP  (exp database):  60 deg C
    BP  (exp database):  266.5 deg C
    VP  (exp database):  4.34E-03 mm Hg at 24 deg C
    Subcooled liquid VP: 0.00963 mm Hg (24 deg C, exp database VP )

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  121.2
       log Kow used: 3.24 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  1800 mg/L (25 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  775.49 mg/L
    Wat Sol (Exper. database match) =  1800.00
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.38E-007  atm-m3/mole
   Group Method:   2.28E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  9.149E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.24  (KowWin est)
  Log Kaw used:  -4.465  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.705
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7820
   Biowin2 (Non-Linear Model)     :   0.8733
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7020  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4839  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3684
   Biowin6 (MITI Non-Linear Model):   0.3105
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3846
 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):  1.28 Pa (0.00963 mm Hg)
  Log Koa (Koawin est  ): 7.705
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.34E-006 
       Octanol/air (Koa) model:  1.24E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  8.44E-005 
       Mackay model           :  0.000187 
       Octanol/air (Koa) model:  0.000995 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  37.3946 E-12 cm3/molecule-sec
      Half-Life =     0.286 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.432 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000136 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4820
      Log Koc:  3.683 

 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 = 1.793 (BCF = 62.04)
       log Kow used: 3.24 (estimated)

 Volatilization from Water:
    Henry LC:  2.28E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      323.3  hours   (13.47 days)
    Half-Life from Model Lake :       3632  hours   (151.3 days)

 Removal In Wastewater Treatment:
    Total removal:               8.45  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.18  percent
    Total to Air:                0.12  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.291           6.86         1000       
   Water     18.6            900          1000       
   Soil      80.4            1.8e+003     1000       
   Sediment  0.731           8.1e+003     0          
     Persistence Time: 1.04e+003 hr




                    

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