ChemSpider 2D Image | 2,4,6-Trimethylaniline | C9H13N

2,4,6-Trimethylaniline

  • Molecular FormulaC9H13N
  • Average mass135.206 Da
  • Monoisotopic mass135.104797 Da
  • ChemSpider ID21111773

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

2,4,6-Trimethyl aniline
2,4,6-Trimethylanilin [German] [ACD/IUPAC Name]
2,4,6-Trimethylaniline [ACD/IUPAC Name]
2,4,6-Triméthylaniline [French] [ACD/IUPAC Name]
88-05-1 [RN]
Benzenamine, 2,4,6-trimethyl- [ACD/Index Name]
1-amino-2,4,6-trimethylbenzene
2,4,6-TRIMETHYLANILINE 98%
2,4,6-TRIMETHYLANILINE, 98%
2,4,6-Trimethylbenzenamine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

132179_ALDRICH [DBID]
92290_FLUKA [DBID]
MFCD00007740 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      21/22-23-36/37/38 Alfa Aesar A13049
      26-28-36/37-45 Alfa Aesar A13049
      6.1 Alfa Aesar A13049
      Danger Alfa Aesar A13049
      Danger Biosynth W-100422
      DANGER: POISON, causes CNS injury Alfa Aesar A13049
      GHS06 Biosynth W-100422
      H302; H312; H315; H319; H330 Biosynth W-100422
      H330-H302-H312-H315-H319-H335 Alfa Aesar A13049
      P260; P280; P284; P305+P351+P338; P310 Biosynth W-100422
      P260-P304+P340-P305+P351+P338-P320-P330-P405-P501a Alfa Aesar A13049
      R21/22,R26,R36/37/38 SynQuest 3730-1-62
      S22,S24/25,S26,S36/37/39,S45 SynQuest 3730-1-62
      Toxic SynQuest 3730-1-62
  • Gas Chromatography
    • Retention Index (Kovats):

      1332 (estimated with error: 83) NIST Spectra mainlib_228598, replib_71115, replib_109618, replib_192833
      1242.2 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.5 mm; Column length: 20 m; Column type: Capillary; Start T: 150 C; CAS no: 88051; Active phase: OV-101; Data type: Kovats RI; Authors: Cha, K.-W.; Lee, D.-J., Prediction of retention indices of various compounds in gas-liquid chromatography, J. Korean Chem. Soc., 38(2), 1994, 108-120.) NIST Spectra nist ri
      1261 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.5 mm; Column length: 20 m; Column type: Capillary; Start T: 180 C; CAS no: 88051; Active phase: OV-101; Data type: Kovats RI; Authors: Cha, K.-W.; Lee, D.-J., Prediction of retention indices of various compounds in gas-liquid chromatography, J. Korean Chem. Soc., 38(2), 1994, 108-120.) NIST Spectra nist ri
    • Retention Index (Lee):

      214.41 (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: 88051; 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 (Linear):

      1230.9 (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: 88051; 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
      1261 (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: 88051; 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: 231.3±9.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.5 mmHg at 25°C
Enthalpy of Vaporization: 46.8±3.0 kJ/mol
Flash Point: 96.1±0.0 °C
Index of Refraction: 1.553
Molar Refractivity: 45.0±0.3 cm3
#H bond acceptors: 1
#H bond donors: 2
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.32
ACD/LogD (pH 5.5): 1.97
ACD/BCF (pH 5.5): 17.72
ACD/KOC (pH 5.5): 260.43
ACD/LogD (pH 7.4): 2.04
ACD/BCF (pH 7.4): 20.72
ACD/KOC (pH 7.4): 304.57
Polar Surface Area: 26 Å2
Polarizability: 17.8±0.5 10-24cm3
Surface Tension: 36.8±3.0 dyne/cm
Molar Volume: 140.5±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) =  2.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  241.78  (Adapted Stein & Brown method)
    Melting Pt (deg C):  46.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0686  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -5 deg C
    BP  (exp database):  232.5 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  418.4
       log Kow used: 2.72 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  724.04 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.56E-006  atm-m3/mole
   Group Method:   2.68E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.917E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.72  (KowWin est)
  Log Kaw used:  -3.980  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.700
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6134
   Biowin2 (Non-Linear Model)     :   0.7136
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5409  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3387  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2930
   Biowin6 (MITI Non-Linear Model):   0.1912
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7479
 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):  8.67 Pa (0.065 mm Hg)
  Log Koa (Koawin est  ): 6.700
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.46E-007 
       Octanol/air (Koa) model:  1.23E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.25E-005 
       Mackay model           :  2.77E-005 
       Octanol/air (Koa) model:  9.84E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  57.2435 E-12 cm3/molecule-sec
      Half-Life =     0.187 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.242 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.01E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  198.3
      Log Koc:  2.297 

 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 = 1.393 (BCF = 24.7)
       log Kow used: 2.72 (estimated)

 Volatilization from Water:
    Henry LC:  2.68E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      255.2  hours   (10.63 days)
    Half-Life from Model Lake :       2882  hours   (120.1 days)

 Removal In Wastewater Treatment:
    Total removal:               4.05  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.79  percent
    Total to Air:                0.15  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.216           4.49         1000       
   Water     21.2            900          1000       
   Soil      78.3            1.8e+003     1000       
   Sediment  0.265           8.1e+003     0          
     Persistence Time: 969 hr




                    

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