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

N,N,4-Trimethylaniline

  • Molecular FormulaC9H13N
  • Average mass135.206 Da
  • Monoisotopic mass135.104797 Da
  • ChemSpider ID7191

More details:



Featured data source



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

1N1&R D1 [WLN]
4,N,N-Trimethylaniline
Benzenamine, N,N,4-trimethyl- [ACD/Index Name]
N,N,4-Trimethylanilin [German] [ACD/IUPAC Name]
N,N,4-Trimethylaniline [ACD/IUPAC Name]
N,N,4-Triméthylaniline [French] [ACD/IUPAC Name]
N,N,4-Trimethylbenzenamine
N,N-Dimethyl-p-toluidine
N,N-Dimethyl-p-tolylamine
p-(Dimethylamino)toluene
More...

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

41690_FLUKA [DBID]
41700_FLUKA [DBID]
AB-131/40174083 [DBID]
AE-848/32075009 [DBID]
AI3-00227 [DBID]
AI3-00893 [DBID]
AI3-08926 [DBID]
AI3-15387 [DBID]
AI3-15394 [DBID]
AI3-52360 [DBID]
More...
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      light yellow liquid Oxford University Chemical Safety Data (No longer updated) More details
    • Stability:

      Stable. Combustible. Incompatible with strong oxidizing agents. Oxford University Chemical Safety Data (No longer updated) More details
    • Toxicity:

      IPR-MUS LD50 212 mg kg-1 Oxford University Chemical Safety Data (No longer updated) More details
    • Safety:

      23/24/25-33-52/53 Alfa Aesar A11988
      28-36/37-45-61 Alfa Aesar A11988
      6.1 Alfa Aesar A11988
      Danger Alfa Aesar A11988
      Danger Biosynth W-100002
      DANGER: POISON, irritates skin, eyes, lungs Alfa Aesar A11988
      GHS06; GHS08 Biosynth W-100002
      H301; H311; H331; H373; H412 Biosynth W-100002
      H301-H311-H331-H373-H412 Alfa Aesar A11988
      P260-P261-P301+P310-P361-P405-P501a Alfa Aesar A11988
      P261; P273; P280; P301+P310; P311 Biosynth W-100002
      Safety glasses, gloves, good ventilation. Oxford University Chemical Safety Data (No longer updated) More details
  • Gas Chromatography
    • Retention Index (Kovats):

      1055 (estimated with error: 83) NIST Spectra mainlib_229670, replib_70906, replib_133572
      1642.6 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column type: Packed; Start T: 150 C; CAS no: 99978; Active phase: Carbowax 20M; Substrate: Chromosorb W, AW-DMCS; Data type: Kovats RI; Authors: Ellis, T.S.; Still, R.H., Thermal degradation of polymers. XXI. Vacuum pyrolysis of poly(m-N,N-dimethylaminostyrene); the products volatile at pyrolysis temperature, liquid at room temperature, J. Appl. Polym. Sci., 23, 1979, 2837-2854.) NIST Spectra nist ri
      1673.9 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column length: 3 m; Column type: Packed; Start T: 210 C; CAS no: 99978; Active phase: PEG-20M; Substrate: Chromosorb G; Data type: Kovats RI; Authors: Still, R.H.; Evans, M.B.; Whitehead, A., Thermal Degradation of Polymers. V. Vacuum Pyrolysis of Poly (p-N,N-dimethylaminostyrene) . The Products Volatile at Pyrolysis Temperature, Liquid or Gaseous at Room Temperature, J. Appl. Polym. Sci., 16, 1972, 3207-3221.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      1162 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 99978; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Zenkevich, I.G., Comparative Characterization of Conditions for Unambuguous Chromatographic Identification of Organic Compounds, Zh. Anal. Khim., 56(9), 2001, 915-924, In original 915-924.) NIST Spectra nist ri
      1163 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 99978; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Zenkevich, I.G., Comparative Characterization of Conditions for Unambuguous Chromatographic Identification of Organic Compounds, Zh. Anal. Khim., 56(9), 2001, 915-924, In original 915-924.) NIST Spectra nist ri
    • Retention Index (Linear):

      1160.4 (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: 99978; 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

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

Density: 0.9±0.1 g/cm3
Boiling Point: 211.6±9.0 °C at 760 mmHg
Vapour Pressure: 0.2±0.4 mmHg at 25°C
Enthalpy of Vaporization: 44.8±3.0 kJ/mol
Flash Point: 83.3±0.0 °C
Index of Refraction: 1.544
Molar Refractivity: 45.4±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.79
ACD/LogD (pH 5.5): 2.42
ACD/BCF (pH 5.5): 32.89
ACD/KOC (pH 5.5): 332.40
ACD/LogD (pH 7.4): 2.78
ACD/BCF (pH 7.4): 76.22
ACD/KOC (pH 7.4): 770.34
Polar Surface Area: 3 Å2
Polarizability: 18.0±0.5 10-24cm3
Surface Tension: 34.0±3.0 dyne/cm
Molar Volume: 143.7±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
    Log Kow (Exper. database match) =  2.81
       Exper. Ref:  Sangster (1993)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  190.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -6.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.207  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  211 deg C
    VP  (exp database):  1.78E-01 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  349.1
       log Kow used: 2.81 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  650 mg/L (37 deg C)
        Exper. Ref:  EPA

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1853.3 mg/L
    Wat Sol (Exper. database match) =  650.00
       Exper. Ref:  EPA

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.45E-005  atm-m3/mole
   Group Method:   Incomplete
   Exper Database: 4.87E-05  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.055E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.81  (exp database)
  Log Kaw used:  -2.701  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  5.511
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5326
   Biowin2 (Non-Linear Model)     :   0.3642
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5707  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2961  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3002
   Biowin6 (MITI Non-Linear Model):   0.1993
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1514
 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):  23.7 Pa (0.178 mm Hg)
  Log Koa (Koawin est  ): 5.511
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.26E-007 
       Octanol/air (Koa) model:  7.96E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.57E-006 
       Mackay model           :  1.01E-005 
       Octanol/air (Koa) model:  6.37E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 202.6656 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.633 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 7.34E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  124.8
      Log Koc:  2.096 

 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 = 1.464 (BCF = 29.09)
       log Kow used: 2.81 (expkow database)

 Volatilization from Water:
    Henry LC:  4.87E-005 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:      15.17  hours
    Half-Life from Model Lake :      262.9  hours   (10.96 days)

 Removal In Wastewater Treatment:
    Total removal:               6.78  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.18  percent
    Total to Air:                2.48  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0861          1.27         1000       
   Water     18.5            900          1000       
   Soil      81.2            1.8e+003     1000       
   Sediment  0.279           8.1e+003     0          
     Persistence Time: 893 hr




                    

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