ChemSpider 2D Image | 2,6-xylidine | C8H11N

2,6-xylidine

  • Molecular FormulaC8H11N
  • Average mass121.180 Da
  • Monoisotopic mass121.089149 Da
  • ChemSpider ID6630

More details:



Featured data source



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

1-amino-2,6-dimethylbenzene
2,6-Dimethylanilin [German] [ACD/IUPAC Name]
2,6-Dimethylaniline [ACD/IUPAC Name]
2,6-Diméthylaniline [French] [ACD/IUPAC Name]
2,6-dimethylphenylamine
2,6-xylidine [Wiki]
2-amino-1,3-dimethylbenzene
2-Amino-1,3-xylene
87-62-7 [RN]
aniline, 2,6-dimethyl-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

240915_ALDRICH [DBID]
301493_ALDRICH [DBID]
36766_RIEDEL [DBID]
39480_FLUKA [DBID]
39520_FLUKA [DBID]
442315_SUPELCO [DBID]
442327_SUPELCO [DBID]
AI3-16558 [DBID]
AI3-52358 [DBID]
AIDS018976 [DBID]
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  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      colourless liquid, darkening with time Oxford University Chemical Safety Data (No longer updated) More details
    • Stability:

      Stable. Combustible. Incompatible with strong oxidizing agents,acids, chloroformates, acid anhydrides, halogens, acid chlorides. Oxford University Chemical Safety Data (No longer updated) More details
    • Toxicity:

      ORL-RAT LD50 840 mg kg-1, ORL-MUS LD50 707 mg kg-1 Oxford University Chemical Safety Data (No longer updated) More details
    • Safety:

      20/21/22-37/38-40-51/53 Alfa Aesar A14512
      23-25-36/37-61 Alfa Aesar A14512
      6.1 Alfa Aesar A14512
      DANGER: POISON, cancer risk, irritates skin, eyes, lungs Alfa Aesar A14512
      H351-H302-H312-H332-H315-H335-H411 Alfa Aesar A14512
      P260-P280h-P262-P273 Alfa Aesar A14512
      Safety glasses, adequate ventilation. Oxford University Chemical Safety Data (No longer updated) More details
      Toxic/Harmful/Irritant/Carcinogenic/Light Sensitive/Keep Cold SynQuest 3730-1-X9, 63174
      Warning Alfa Aesar A14512
  • Gas Chromatography
    • Retention Index (Kovats):

      1219 (estimated with error: 83) NIST Spectra mainlib_291467, replib_69499, replib_228750
      1135.52 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Start T: 100 C; CAS no: 87627; Active phase: SPB-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Berezkin, V.G.; Korolev, A.A.; Malyukova, I.V., A comparative analysis of retention values obtained on fused silica capillary columns from various manufacturers, Analusis, 28, 2000, 132-135.) NIST Spectra nist ri
      1136.26 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Start T: 100 C; CAS no: 87627; Active phase: DB-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Berezkin, V.G.; Korolev, A.A.; Malyukova, I.V., A comparative analysis of retention values obtained on fused silica capillary columns from various manufacturers, Analusis, 28, 2000, 132-135.) NIST Spectra nist ri
      1136.34 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Start T: 100 C; CAS no: 87627; Active phase: BP-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Berezkin, V.G.; Korolev, A.A.; Malyukova, I.V., A comparative analysis of retention values obtained on fused silica capillary columns from various manufacturers, Analusis, 28, 2000, 132-135.) NIST Spectra nist ri
      1137.15 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Start T: 100 C; CAS no: 87627; Active phase: ZB-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Berezkin, V.G.; Korolev, A.A.; Malyukova, I.V., A comparative analysis of retention values obtained on fused silica capillary columns from various manufacturers, Analusis, 28, 2000, 132-135.) NIST Spectra nist ri
      1137.93 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Start T: 100 C; CAS no: 87627; Active phase: SE-30; Carrier gas: He; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Malyukova, I.V.; Berezkin, V.G.; Kramers, K.; Jansen, H.G., Capillary chromatrography of hydrocarbons and their derivatives. Use of sulphur hexafluoride as the carrier gas, Pet. Chem. USSR (Engl. Transl.), 37(3), 1997, 265-272.) NIST Spectra nist ri
      1143.41 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Start T: 100 C; CAS no: 87627; Active phase: SE-30; Carrier gas: SF6; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Malyukova, I.V.; Berezkin, V.G.; Kramers, K.; Jansen, H.G., Capillary chromatrography of hydrocarbons and their derivatives. Use of sulphur hexafluoride as the carrier gas, Pet. Chem. USSR (Engl. Transl.), 37(3), 1997, 265-272.) NIST Spectra nist ri
      1179 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.20 mm; Column length: 10 m; Column type: Capillary; Start T: 120 C; CAS no: 87627; Active phase: SE-33; Carrier gas: H2; Phase thickness: 0.15 um; Data type: Kovats RI; Authors: Juvancz, Z.; Cserhati, T.; Markides, K.E.; Bradshaw, J.S.; Lee, M.L., Characterization of some new polysiloxane stationary phases by principal component analysis, Chromatographia, 38(3/4), 1994, 227-231.) NIST Spectra nist ri
      1140.7 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.325 mm; Column length: 14 m; Column type: Capillary; Start T: 110 C; CAS no: 87627; Active phase: OV-101; Carrier gas: H2; Phase thickness: 0.305 um; Data type: Kovats RI; Authors: Farkas, P.; Sojak, L.; Kovac, M.; Janak, J., Interface Adsorption and Reproducibility of Retention Indices in Glass Capillary Columns with Dimethylpolysiloxane Stationary Phases Cross-Linked by .gamma.-Irradiation, J. Chromatogr., 471, 1989, 251-261.) NIST Spectra nist ri
      1940 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column diameter: 0.02 in; Column length: 15.24 m; Column type: Capillary; Start T: 130 C; CAS no: 87627; Active phase: Carbowax 20M; Carrier gas: N2; Data type: Kovats RI; Authors: Hedin, P.A.; Thopson, A.C.; Gueldner, R.C.; Minyard, J.P., Volatile constituents of the boll weevil, J. Insect. Physiol., 18, 1972, 79-86.) NIST Spectra nist ri
    • Retention Index (Lee):

      196.15 (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: 87627; 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):

      1149 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.14 mm; Column length: 75 m; Column type: Capillary; Start T: 120 C; CAS no: 87627; Active phase: SE-30; Carrier gas: He; Phase thickness: 0.30 um; Data type: Normal alkane RI; Authors: Berezkin, V.G.; Korolev, A.A.; Malyukova, I.V., Dependence of the relative retention of compounds on the average pressure of helium as a carrier gas in capillary GLC, Russ. Chem. Bull. (Engl. Transl.), 47(2), 1998, 307-309, In original 314-316.) NIST Spectra nist ri
      1131 (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: 3 K/min; Start T: 80 C; End T: 260 C; CAS no: 87627; Active phase: Ultra-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Okumura, T., retention indices of environmental chemicals on methyl silicone capillary column, Journal of Environmental Chemistry (Japan), 1(2), 1991, 333-358.) NIST Spectra nist ri
      1134 (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: 90 C; CAS no: 87627; Active phase: SE-30; Carrier gas: Helium; Data type: Normal alkane RI; Authors: Berezkin, V.G.; Korolev, A.A., Investigation of the role of adsorption at the stationary phase interface in capillary columns with cross-linked phases, Chromatographia, 20(8), 1985, 482-486.) NIST Spectra nist ri
      1143 (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: 90 C; CAS no: 87627; Active phase: SE-30; Carrier gas: Helium; Data type: Normal alkane RI; Authors: Berezkin, V.G.; Korolev, A.A., Investigation of the role of adsorption at the stationary phase interface in capillary columns with cross-linked phases, Chromatographia, 20(8), 1985, 482-486.) NIST Spectra nist ri
      1146 (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: 90 C; CAS no: 87627; Active phase: SE-30; Carrier gas: Helium; Data type: Normal alkane RI; Authors: Berezkin, V.G.; Korolev, A.A., Investigation of the role of adsorption at the stationary phase interface in capillary columns with cross-linked phases, Chromatographia, 20(8), 1985, 482-486.) NIST Spectra nist ri
      1157 (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: 90 C; CAS no: 87627; Active phase: SE-30; Carrier gas: Helium; Data type: Normal alkane RI; Authors: Berezkin, V.G.; Korolev, A.A., Investigation of the role of adsorption at the stationary phase interface in capillary columns with cross-linked phases, Chromatographia, 20(8), 1985, 482-486.) NIST Spectra nist ri
      1173 (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: 90 C; CAS no: 87627; Active phase: SE-30; Carrier gas: Helium; Data type: Normal alkane RI; Authors: Berezkin, V.G.; Korolev, A.A., Investigation of the role of adsorption at the stationary phase interface in capillary columns with cross-linked phases, Chromatographia, 20(8), 1985, 482-486.) NIST Spectra nist ri
      1168.19 (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: 60 C; End T: 160 C; Start time: 2 min; CAS no: 87627; Active phase: DB-5; Phase thickness: 0.241 um; Data type: Normal alkane RI; Authors: Kim, K.-R.; Kim, J.-H.; Park, H.-K.; Oh, C.-H., Dual capillary column system for the qualitative gas chromatography: 2. Comparison between splitless and on-column injection modes, Bull. Korean Chem. Soc., 14(2), 1993, 250-255.) NIST Spectra nist ri
    • Retention Index (Linear):

      1136.2 (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: 87627; 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
      1167 (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: 87627; 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: 217.9±0.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.4 mmHg at 25°C
Enthalpy of Vaporization: 45.4±3.0 kJ/mol
Flash Point: 91.1±0.0 °C
Index of Refraction: 1.559
Molar Refractivity: 40.1±0.3 cm3
#H bond acceptors: 1
#H bond donors: 2
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.86
ACD/LogD (pH 5.5): 1.61
ACD/BCF (pH 5.5): 9.72
ACD/KOC (pH 5.5): 174.11
ACD/LogD (pH 7.4): 1.64
ACD/BCF (pH 7.4): 10.33
ACD/KOC (pH 7.4): 185.06
Polar Surface Area: 26 Å2
Polarizability: 15.9±0.5 10-24cm3
Surface Tension: 37.9±3.0 dyne/cm
Molar Volume: 124.3±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) =  2.17
    Log Kow (Exper. database match) =  1.84
       Exper. Ref:  BioByte (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  223.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  29.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.169  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  11.2 deg C
    BP  (exp database):  215 deg C
    VP  (exp database):  1.30E-01 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2666
       log Kow used: 1.84 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  8240 mg/L (25 deg C)
        Exper. Ref:  HUYSKENS,P ET AL. (1975)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2175.5 mg/L
    Wat Sol (Exper. database match) =  8240.00
       Exper. Ref:  HUYSKENS,P ET AL. (1975)

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aromatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.32E-006  atm-m3/mole
   Group Method:   2.50E-006  atm-m3/mole
   Exper Database: 2.52E-06  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.011E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.84  (exp database)
  Log Kaw used:  -3.987  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  5.827
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5654
   Biowin2 (Non-Linear Model)     :   0.6307
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6467  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4275  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3015
   Biowin6 (MITI Non-Linear Model):   0.2272
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4716
 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):  17.3 Pa (0.13 mm Hg)
  Log Koa (Koawin est  ): 5.827
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.73E-007 
       Octanol/air (Koa) model:  1.65E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.25E-006 
       Mackay model           :  1.38E-005 
       Octanol/air (Koa) model:  1.32E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 162.0353 E-12 cm3/molecule-sec
      Half-Life =     0.066 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.792 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  122.4
      Log Koc:  2.088 

 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 = 0.717 (BCF = 5.21)
       log Kow used: 1.84 (expkow database)

 Volatilization from Water:
    Henry LC:  2.52E-006 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:      256.9  hours   (10.7 days)
    Half-Life from Model Lake :       2895  hours   (120.6 days)

 Removal In Wastewater Treatment:
    Total removal:               2.26  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.03  percent
    Total to Air:                0.14  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.112           1.58         1000       
   Water     34.6            900          1000       
   Soil      65.2            1.8e+003     1000       
   Sediment  0.113           8.1e+003     0          
     Persistence Time: 733 hr




                    

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