ChemSpider 2D Image | 3,4-Lutidine | C7H9N

3,4-Lutidine

  • Molecular FormulaC7H9N
  • Average mass107.153 Da
  • Monoisotopic mass107.073502 Da
  • ChemSpider ID10937

More details:






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

209-511-5 [EINECS]
3,4-Dimethylpyridin [German] [ACD/IUPAC Name]
3,4-Dimethylpyridine [ACD/IUPAC Name]
3,4-Diméthylpyridine [French] [ACD/IUPAC Name]
3,4-Lutidine
583-58-4 [RN]
Pyridine, 3,4-dimethyl- [ACD/Index Name]
"3,4-DIMETHYLPYRIDINE"|"3,4-DIMETHYLPYRIDINE"
231-491-1 [EINECS]
3, 4-Dimethylpyridine
More...

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

FCU895KJ7H [DBID]
62780_FLUKA [DBID]
BRN 0106583 [DBID]
CCRIS 4693 [DBID]
L4001_ALDRICH [DBID]
NSC 4675 [DBID]
NSC4675 [DBID]
UNII:FCU895KJ7H [DBID]
UNII-FCU895KJ7H [DBID]
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Not Available Novochemy [NC-13936]
    • Safety:

      10-22-23/24-36/37/38 Alfa Aesar L03489
      20/21/22 Novochemy [NC-13936]
      20/21/36/37/39 Novochemy [NC-13936]
      26-36/37-45 Alfa Aesar L03489
      6.1 Alfa Aesar L03489
      Danger Alfa Aesar L03489
      DANGER: POISON, FLAMMABLE, causes CNS injury Alfa Aesar L03489
      GHS07; GHS09 Novochemy [NC-13936]
      H310-H331-H226-H302-H315-H319-H335 Alfa Aesar L03489
      H332; H403 Novochemy [NC-13936]
      P280h-P305+P351+P338-P304+P340-P310-P321-P302+P352 Alfa Aesar L03489
      P305+P351+P338; P376; P270 Novochemy [NC-13936]
      R52/53 Novochemy [NC-13936]
      TOXIC Alfa Aesar L03489
      Toxic/Flammable/Hygroscopic SynQuest 3H32-1-6V
      Warning Novochemy [NC-13936]
  • Gas Chromatography
    • Retention Index (Kovats):

      901 (estimated with error: 83) NIST Spectra mainlib_227864, replib_155107
      982 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Start T: 80 C; CAS no: 583584; Active phase: SE-30; Carrier gas: He; Phase thickness: 1 um; Data type: Kovats RI; Authors: Samusenko, A.L.; Golovnya, R.V., Prediction of the retention indices of methyl pyridines and pyrazines in capillary gas chromatography based on the non-linear additivity of the sorption energy, Chromatographia, 25(6), 1988, 531-535.) NIST Spectra nist ri
      992 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Start T: 110 C; CAS no: 583584; Active phase: SE-30; Carrier gas: He; Phase thickness: 1 um; Data type: Kovats RI; Authors: Samusenko, A.L.; Golovnya, R.V., Prediction of the retention indices of methyl pyridines and pyrazines in capillary gas chromatography based on the non-linear additivity of the sorption energy, Chromatographia, 25(6), 1988, 531-535.) NIST Spectra nist ri
      1000 (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: 583584; 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
      986.2 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column length: 3.3 m; Column type: Packed; Start T: 130 C; CAS no: 583584; Active phase: C78, Branched paraffin; Carrier gas: He; Data type: Kovats RI; Authors: Dallos, A.; Sisak, A.; Kulcsar, Z.; Kovats, E., Pair-wise interactions by gas chromatography VII. Interaction free enthalpies of solutes with secondary alcohol groups, J. Chromatogr. A, 904, 2000, 211-242.) NIST Spectra nist ri
      982.8 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column length: 3.3 m; Column type: Packed; Start T: 130 C; CAS no: 583584; Active phase: C78, Branched paraffin; Substrate: Chromosorb G HP; Data type: Kovats RI; Authors: Reddy, K.S.; Dutoit, J.-Cl.; Kovats, E. sz., Pair-wise interactions by gas chromatography. I. Interaction free enthalpies of solutes with non-associated primary alcohol groups, J. Chromatogr., 609, 1992, 229-259.) NIST Spectra nist ri
      988 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column length: 3.7 m; Column type: Packed; Start T: 130 C; CAS no: 583584; Active phase: Apolane; Data type: Kovats RI; Authors: Dutoit, J., Gas chromatographic retention behaviour of some solutes on structurally similar polar and non-polar stationary phases, J. Chromatogr., 555, 1991, 191-204.) NIST Spectra nist ri
      1018 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column length: 2.4 m; Column type: Packed; Start T: 130 C; CAS no: 583584; Active phase: Apiezon L; Carrier gas: He; Substrate: Chromosorb W AW-DMCS; Data type: Kovats RI; Authors: Shatts, V.D.; Avots, A.A.; Belikov, V.A., Retention indices of alkylpyridines, Zh. Anal. Khim., 32(4), 1977, 631-638, In original 797-806.) NIST Spectra nist ri
      1441 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column diameter: 0.3 mm; Column length: 50 m; Column type: Capillary; Start T: 80 C; CAS no: 583584; Active phase: PEG-40M; Carrier gas: He; Data type: Kovats RI; Authors: Golovnya, R.V.; Samusenko, A.L.; Dmitriev, L.B., Predicting retention indices of methyl-substituted pyridines in gas capillary chromatogrpahy on the basis of the principle of the nonadditive change in the energy of sorption, Izv. Akad. Nauk SSSR Ser. Khim., 10, 1987, 2234-2239.) NIST Spectra nist ri
      1469 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column diameter: 0.3 mm; Column length: 50 m; Column type: Capillary; Start T: 110 C; CAS no: 583584; Active phase: PEG-40M; Carrier gas: He; Data type: Kovats RI; Authors: Golovnya, R.V.; Samusenko, A.L.; Dmitriev, L.B., Predicting retention indices of methyl-substituted pyridines in gas capillary chromatogrpahy on the basis of the principle of the nonadditive change in the energy of sorption, Izv. Akad. Nauk SSSR Ser. Khim., 10, 1987, 2234-2239.) NIST Spectra nist ri
    • Retention Index (Lee):

      161.12 (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: 583584; 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):

      1040 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 583584; Active phase: SE-30; Data type: Normal alkane RI; Authors: Li, R.; Gao, S.-G.; Xiang, B.-R., Using improved BP neural network in predicting GC retention indices, Computers appl. chem. (Chinese), 17(1-2), 2000, 113-114.) NIST Spectra nist ri
      999 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 40 C; End T: 240 C; End time: 10 min; Start time: 3 min; CAS no: 583584; Active phase: HP-5; Carrier gas: N2; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Kubec, R.; Drhova, V.; Velisek, J., Volatile compounds thermally generated from S-propylcysteine and S-propylcysteine sulfoxide - aroma precursors of Allium vegetables, J. Agric. Food Chem., 47, 1999, 1132-1138.) NIST Spectra nist ri
      1466 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column type: Capillary; CAS no: 583584; Active phase: Carbowax; Data type: Normal alkane RI; Authors: Baltes, W.; Bochmann, G., Model reactions on roast aroma formations, V. Mass spectrometric identification of pyrifines, oxazoles, and carbocyclic compounds from the reaction of serine and threonine with sucrose under the conditions of coffee roasting, Z. Lebensm. Unters. Forsch., 185(1), 1987, 5-9.) NIST Spectra nist ri
      1468 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column type: Capillary; CAS no: 583584; Active phase: Carbowax; Data type: Normal alkane RI; Authors: Baltes, W.; Bochmann, G., Model reactions on roast aroma formations, V. Mass spectrometric identification of pyrifines, oxazoles, and carbocyclic compounds from the reaction of serine and threonine with sucrose under the conditions of coffee roasting, Z. Lebensm. Unters. Forsch., 185(1), 1987, 5-9.) NIST Spectra nist ri
      1469 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column type: Capillary; CAS no: 583584; Active phase: Carbowax; Data type: Normal alkane RI; Authors: Baltes, W.; Bochmann, G., Model reactions on roast aroma formations, V. Mass spectrometric identification of pyrifines, oxazoles, and carbocyclic compounds from the reaction of serine and threonine with sucrose under the conditions of coffee roasting, Z. Lebensm. Unters. Forsch., 185(1), 1987, 5-9.) NIST Spectra nist ri
      1471 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column type: Capillary; CAS no: 583584; Active phase: Carbowax; Data type: Normal alkane RI; Authors: Baltes, W.; Bochmann, G., Model reactions on roast aroma formations, V. Mass spectrometric identification of pyrifines, oxazoles, and carbocyclic compounds from the reaction of serine and threonine with sucrose under the conditions of coffee roasting, Z. Lebensm. Unters. Forsch., 185(1), 1987, 5-9.) NIST Spectra nist ri
    • Retention Index (Linear):

      1001.3 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.2 mm; Column length: 50 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 50 C; End T: 220 C; CAS no: 583584; Active phase: DB-Petro; Phase thickness: 0.5 um; Data type: Linear RI; Authors: Lu, X.; Zhao, M.; Kong, H.; Cai, J.; Wu, J.; Wu, M.; Hua, R.; Liu, J.; Xu, G., Characterization of cigarette smoke condensates by comprehensive two-dimensional gas chromatography/time-of-flight mass spectrometry (GC x GC/TOFMS) Part 2: Basic fraction, J. Sep. Sci., 27, 2004, 101-109.) NIST Spectra nist ri
      988 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 50 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 80 C; CAS no: 583584; Active phase: OV-101; Carrier gas: He; Data type: Linear RI; Authors: Golovnya, R.V.; Samusenko, A.L.; Lyapin, V.A., Prediction of linear temperature programmed retention indices of methylpyridines in capillary gas chromatography, Zh. Anal. Khim., 63(2), 1988, 311-317., Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 50 m; Column type: Capillary; Heat rate: 8 K/min; Start T: 70 C; CAS no: 583584; Active phase: OV-101; Carrier gas: He; Data type: Linear RI; Authors: Golovnya, R.V.; Samusenko, A.L.; Lyapin, V.A., Prediction of linear temperature programmed retention indices of methylpyridines in capillary gas chromatography, Zh. Anal. Khim., 63(2), 1988, 311-317.) NIST Spectra nist ri
      989 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 50 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 100 C; CAS no: 583584; Active phase: OV-101; Carrier gas: He; Data type: Linear RI; Authors: Golovnya, R.V.; Samusenko, A.L.; Lyapin, V.A., Prediction of linear temperature programmed retention indices of methylpyridines in capillary gas chromatography, Zh. Anal. Khim., 63(2), 1988, 311-317.) NIST Spectra nist ri
      1003 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Heat rate: 10 K/min; Start T: 60 C; End T: 280 C; End time: 3 min; Start time: 10 min; CAS no: 583584; Active phase: DB-5; Carrier gas: He; Data type: Linear RI; Authors: Premecz, J.E.; Ford, M.E., Gas chromatographic separation of substituted pyridines, J. Chromatogr., 388, 1987, 23-35.) NIST Spectra nist ri
      999 (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: 583584; 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
      1455 (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: 40 C; End T: 200 C; End time: 30 min; Start time: 5 min; CAS no: 583584; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Kim, J.S., Einfluss der Temperatur beim Rosten von Sesam auf Aroma und antioxidative Eigenschaften des Ols, PhD Thesis, Technischen Universitat Berlin zur Erlangung des akademischen Grades, Berlin, 2001, 151.) NIST Spectra nist ri
      1470 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 80 C; CAS no: 583584; Active phase: PEG-40M; Carrier gas: He; Phase thickness: 0.80 um; Data type: Linear RI; Authors: Golovnya, R.V.; Samusenko, A.L.; Lyapin, V.A., Prediction of linear temperature programmed retention indices of methylpyridines in capillary gas chromatography, Zh. Anal. Khim., 63(2), 1988, 311-317.) NIST Spectra nist ri
      1473 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 100 C; CAS no: 583584; Active phase: PEG-40M; Carrier gas: He; Phase thickness: 0.80 um; Data type: Linear RI; Authors: Golovnya, R.V.; Samusenko, A.L.; Lyapin, V.A., Prediction of linear temperature programmed retention indices of methylpyridines in capillary gas chromatography, Zh. Anal. Khim., 63(2), 1988, 311-317.) NIST Spectra nist ri
      1483 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Heat rate: 8 K/min; Start T: 70 C; CAS no: 583584; Active phase: PEG-40M; Carrier gas: He; Phase thickness: 0.80 um; Data type: Linear RI; Authors: Golovnya, R.V.; Samusenko, A.L.; Lyapin, V.A., Prediction of linear temperature programmed retention indices of methylpyridines in capillary gas chromatography, Zh. Anal. Khim., 63(2), 1988, 311-317.) NIST Spectra nist ri
      1444 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.24 mm; Column length: 15 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 60 C; End T: 240 C; End time: 21 min; Start time: 5 min; CAS no: 583584; Active phase: CAM; Carrier gas: He; Data type: Linear RI; Authors: Premecz, J.E.; Ford, M.E., Gas chromatographic separation of substituted pyridines, J. Chromatogr., 388, 1987, 23-35.) NIST Spectra nist ri

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

Density: 0.9±0.1 g/cm3
Boiling Point: 163.5±0.0 °C at 760 mmHg
Vapour Pressure: 2.7±0.3 mmHg at 25°C
Enthalpy of Vaporization: 40.0±0.0 kJ/mol
Flash Point: 53.9±0.0 °C
Index of Refraction: 1.502
Molar Refractivity: 34.0±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.65
ACD/LogD (pH 5.5): 0.95
ACD/BCF (pH 5.5): 2.02
ACD/KOC (pH 5.5): 34.91
ACD/LogD (pH 7.4): 1.68
ACD/BCF (pH 7.4): 11.08
ACD/KOC (pH 7.4): 191.36
Polar Surface Area: 13 Å2
Polarizability: 13.5±0.5 10-24cm3
Surface Tension: 33.3±3.0 dyne/cm
Molar Volume: 115.2±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) =  1.90

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  158.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -7.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.01  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -11 deg C
    BP  (exp database):  179.1 deg C
    VP  (exp database):  1.24E+00 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  5.298e+004
       log Kow used: 1.90 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  29835 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.59E-006  atm-m3/mole
   Group Method:   6.89E-006  atm-m3/mole
   Exper Database: 3.70E-06  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.688E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.90  (KowWin est)
  Log Kaw used:  -3.820  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  5.720
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6513
   Biowin2 (Non-Linear Model)     :   0.7317
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5985  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5373  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4674
   Biowin6 (MITI Non-Linear Model):   0.4868
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4473
 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):  165 Pa (1.24 mm Hg)
  Log Koa (Koawin est  ): 5.720
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.81E-008 
       Octanol/air (Koa) model:  1.29E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.55E-007 
       Mackay model           :  1.45E-006 
       Octanol/air (Koa) model:  1.03E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.4561 E-12 cm3/molecule-sec
      Half-Life =     7.346 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    88.149 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.05E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  88.38
      Log Koc:  1.946 

 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 = 0.762 (BCF = 5.785)
       log Kow used: 1.90 (estimated)

 Volatilization from Water:
    Henry LC:  3.7E-006 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:      164.9  hours   (6.869 days)
    Half-Life from Model Lake :       1885  hours   (78.55 days)

 Removal In Wastewater Treatment:
    Total removal:               2.37  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.07  percent
    Total to Air:                0.21  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       3.07            176          1000       
   Water     32.2            900          1000       
   Soil      64.6            1.8e+003     1000       
   Sediment  0.111           8.1e+003     0          
     Persistence Time: 802 hr




                    

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