Quinaldine C10H9N structure

Flashcard maker : Lucas Davies

C10H9N structure
Molecular Formula C10H9N
Average mass 143.185 Da
Density 1.1±0.1 g/cm3
Boiling Point 246.5±0.0 °C at 760 mmHg
Flash Point 79.4±0.0 °C
Molar Refractivity 47.0±0.3 cm3
Polarizability 18.6±0.5 10-24cm3
Surface Tension 44.1±3.0 dyne/cm
Molar Volume 133.0±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Predicted – Mcule
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      -2 °C TCI Q0005
      -2 °C Alfa Aesar
      -1.5 °C Jean-Claude Bradley Open Melting Point Dataset 26617
      -2 °C Jean-Claude Bradley Open Melting Point Dataset 8375
      -2 °C Alfa Aesar A13412
    • Experimental Boiling Point:

      247-248 °C Alfa Aesar
      247-248 °C Alfa Aesar A13412
    • Experimental Flash Point:

      79 °C Alfa Aesar
      79 °C Alfa Aesar
      79 °F (26.1111 °C)
      Alfa Aesar A13412
    • Experimental Gravity:

      20 g/mL Merck Millipore 1614
      20 g/l Merck Millipore 1614, 805805
      1.058 g/mL Alfa Aesar A13412
    • Experimental Refraction Index:

      1.612 Alfa Aesar A13412
  • Predicted Physico-chemical Properties
    • Predicted Melting Point:

      -2 °C TCI
      -2 °C TCI Q0005
  • Miscellaneous
    • Appearance:

      Not Available Novochemy
      [NC-40120]
    • Safety:

      20/21/22 Novochemy
      [NC-40120]
      20/21/36/37/39 Novochemy
      [NC-40120]
      21/22-36/37/38 Alfa Aesar A13412
      23-26-36/37-60 Alfa Aesar A13412
      26-36/37 Alfa Aesar A13412
      GHS07; GHS09 Novochemy
      [NC-40120]
      H302-H312-H315-H319-H335 Alfa Aesar A13412
      H332; H403 Novochemy
      [NC-40120]
      IRRITANT Matrix Scientific 075071
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar A13412
      P332+P313; P305+P351+P338 Novochemy
      [NC-40120]
      R52/53 Novochemy
      [NC-40120]
      Warning Alfa Aesar A13412
      Warning Novochemy
      [NC-40120]
      WARNING: Irritates skin and eyes, harmful if swallowed Alfa Aesar A13412
  • Gas Chromatography
    • Retention Index (Kovats):

      1338 (estimated with error: 83) NIST Spectra mainlib_228761, replib_154437
      1294 (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: 91634; 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: 91634; 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
      1308 (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: 91634; 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: 91634; 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
      1293 (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: 91634; 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
      1924 (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: 91634; 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: 91634; 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: 91634; 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
      1946 (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: 91634; 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: 91634; 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: 91634; 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
      1940 (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: 91634; 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):

      223.47 (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: 91634; 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
      223.94 (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: 91634; 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
      223.91 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column type: Capillary; Heat rate: 2 K/min; Start T: 50 C; End T: 280 C; CAS no: 91634; Active phase: SE-52; Data type: Lee RI; Authors: Schmitter, J.M.; Ignatiadis, I.; Guiochon, G., Capillary gas chromatography of azaarenes. II. Application to petroleum nitrogen bases, J. Chromatogr., 248, 1982, 203-216.) NIST Spectra nist ri
      224.13 (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: 91634; 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):

      1300.7 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Heat rate: 20 K/min; Start T: 50 C; End T: 250 C; Start time: 1 min; CAS no: 91634; Active phase: HP-1; Carrier gas: He; Data type: Normal alkane RI; Authors: Katritzky, A.R.; Ignatchenko, E.S.; Barcock, R.A.; Lobanov, V.S.; Karelson, M., Prediction of gas chromatographic retention times and response factors using a general quantitative structure — property relationship treatment, Anal. Chem., 66, 1994, 1799-1807.) NIST Spectra nist ri
      1342.5 (Program type: Complex; Column… (show more) class: Standard non-polar; Column diameter: 0.25 mm; Column length: 105 m; Column type: Capillary; Description: 30 0C (2 min) ^ 20 0C/min -> 70 0C ^ 2 0C/min -> 320 0C (10 min); CAS no: 91634; Active phase: RTX-1; Carrier gas: He; Phase thickness: 0.5 um; Data type: Normal alkane RI; Authors: Thomson, J.S.; Green, J.B.; McWilliams, T.B.; Yu, S.K.-T., Analysis of amines in petroleum, J. Hi. Res. Chromatogr., 17, 1994, 415-426.) NIST Spectra nist ri
      1287.2 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; Heat rate: 1.7 K/min; Start T: 82 C; End T: 177 C; CAS no: 91634; Active phase: SE-30; Data type: Normal alkane RI; Authors: Bur’yan, P.; Nabivach, V.M., Investigation of composition of higher heterocnitrogen bases of brown coal tar, Coke Chem. (Engl. Transl.), , 1992, 29-33.) NIST Spectra nist ri
      1288 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Description: 35(5)-25^ -;130(4)-25^ -;240(4)-25^ -; 280(7); CAS no: 91634; Active phase: CP Sil 8 CB; Carrier gas: N2; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Johansen, S.S.; Hansen, A.B.; Mosbaek, H.; Arvin, E., Method development for trace analysis of heteroaromatic compounds in contaminated groundwater, J. Chromatogr. A, 738, 1996, 295-304.) NIST Spectra nist ri
      1325.3 (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: 91634; 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
      1305.9 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column type: Capillary; Heat rate: 2 K/min; Start T: 50 C; End T: 280 C; CAS no: 91634; Active phase: SE-52; Data type: Normal alkane RI; Authors: Schmitter, J.M.; Ignatiadis, I.; Guiochon, G., Capillary gas chromatography of azaarenes. II. Application to petroleum nitrogen bases, J. Chromatogr., 248, 1982, 203-216.) NIST Spectra nist ri
      1969 (Program type: Complex; Column… (show more) class: Standard polar; Column diameter: 0.53 mm; Column length: 30 m; Column type: Capillary; Description: 40 0C ^ 7 0C/min -; 180 0C ^ 10 0C/min -; 240 0C (10 min); CAS no: 91634; Active phase: SOLGel-Wax; Carrier gas: Helium; Phase thickness: 0.50 um; Data type: Normal alkane RI; Authors: Shu, N.; Shen, H., Aroma-impact compounds in Lysimachia foenum-graecum extracts, Flavour Fragr. J., 24, 2008, 1-6.) NIST Spectra nist ri
      1971 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.53 mm; Column length: 30 m; Column type: Capillary; CAS no: 91634; Active phase: SOLGel-Wax; Carrier gas: Helium; Phase thickness: 0.50 um; Data type: Normal alkane RI; Authors: Shu, N.; Shen, H., Aroma-impact compounds in Lysimachia foenum-graecum extracts, Flavour Fragr. J., 24, 2008, 1-6.) NIST Spectra nist ri
    • Retention Index (Linear):

      1277.5 (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: 91634; 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
      1312 (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: 91634; 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
      1970 (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: 91634; 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: 246.5±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.4 mmHg at 25°C
Enthalpy of Vaporization: 46.4±3.0 kJ/mol
Flash Point: 79.4±0.0 °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): 2.02
ACD/BCF (pH 5.5): 14.80
ACD/KOC (pH 5.5): 166.95
ACD/LogD (pH 7.4): 2.55
ACD/BCF (pH 7.4): 51.01
ACD/KOC (pH 7.4): 575.41
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) = 2.59
 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): 0.0328 (Mean VP of Antoine & Grain methods)
 MP (exp database): -1.5 deg C
 BP (exp database): 246.5 deg C
 VP (exp database): 9.46E-03 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 498.5
 log Kow used: 2.59 (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: 2.13E-006 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 1.240E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 2.59 (exp database)
 Log Kaw used: -4.508 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 7.098
 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): 1.26 Pa (0.00946 mm Hg)
 Log Koa (Koawin est ): 7.098
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 2.38E-006 
 Octanol/air (Koa) model: 3.08E-006 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 8.59E-005 
 Mackay model : 0.00019 
 Octanol/air (Koa) model: 0.000246 

 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): 0.000138 (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 = 1.294 (BCF = 19.69)
 log Kow used: 2.59 (expkow database)

 Volatilization from Water:
 Henry LC: 2.13E-006 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 330.1 hours (13.76 days)
 Half-Life from Model Lake : 3702 hours (154.2 days)

 Removal In Wastewater Treatment:
 Total removal: 3.50 percent
 Total biodegradation: 0.10 percent
 Total sludge adsorption: 3.27 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 0.805 8.44 1000 
 Water 26.7 360 1000 
 Soil 72.2 720 1000 
 Sediment 0.216 3.24e+003 0 
 Persistence Time: 451 hr




 

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