ChemSpider 2D Image | p-Toluidine | C7H9N

p-Toluidine

  • Molecular FormulaC7H9N
  • Average mass107.153 Da
  • Monoisotopic mass107.073502 Da
  • ChemSpider ID13835151

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106-49-0 [RN]
203-403-1 [EINECS]
212-850-1 [EINECS]
4-Aminotoluene
4-methylaniline
4-Methylbenzenamine
4-Toluidine
873-74-5 [RN]
Benzenamine, 4-methyl- [ACD/Index Name]
I1D0KL7I4U
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

236314_ALDRICH [DBID]
461121_ALDRICH [DBID]
89630_FLUKA [DBID]
MFCD00007906 [DBID]
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      white lustrous plates or leaflets with an amine odour Oxford University Chemical Safety Data (No longer updated) More details
      White solid with an aromatic odor. [Note: Used as a basis for many dyes.] NIOSH XU3150000
    • Stability:

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 Oxford University Chemical Safety Data (No longer updated) More details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

      ORL-RAT LD50 656 mg kg-1, IPR-MUS LD50 50 mg kg-1 Oxford University Chemical Safety Data (No longer updated) More details
    • Safety:

      23/24/25-36-40-43-50 Alfa Aesar A13698
      28-36/37-45-61 Alfa Aesar A13698
      6.1 Alfa Aesar A13698
      Danger Alfa Aesar A13698
      DANGER: POISON, severe eye, skin and lung irritant Alfa Aesar A13698
      H301-H311-H331-H351-H400-H319-H317 Alfa Aesar A13698
      P280h-P273-P309-P310-P302+P352 Alfa Aesar A13698
      Safety glasses, gloves, good ventilation. Handle asa possible carcinogen. Oxford University Chemical Safety Data (No longer updated) More details
      T,N Abblis Chemicals AB1002014
    • First-Aid:

      Eye: Irrigate immediately Skin: Soap wash immediately Breathing: Respiratory support Swallow: Medical attention immediately NIOSH XU3150000
    • Exposure Routes:

      inhalation, skin absorption, ingestion, skin and/or eye contact NIOSH XU3150000
    • Symptoms:

      Irritation eyes, skin; dermatitis; hematuria (blood in the urine), methemoglobinemia; cyanosis, nausea, vomiting, low blood pressure, convulsions; anemia, lassitude (weakness, exhaustion); [potential occupational carcinogen] NIOSH XU3150000
    • Target Organs:

      Eyes, skin, blood, cardiovascular system Cancer Site [in animals: liver tumors] NIOSH XU3150000
    • Incompatibility:

      Oxidizers, acids NIOSH XU3150000
    • Personal Protection:

      Skin: Prevent skin contact Eyes: Prevent eye contact Wash skin: When contaminated/Daily Remove: When wet or contaminated Change: Daily Provide: Eyewash, Quick drench NIOSH XU3150000
    • Exposure Limits:

      NIOSH REL : Ca See Appendix A OSHA PEL ?: none NIOSH XU3150000
    • Chemical Class:

      An aminotoluene in which the amino substituent is <ital>para</ital> to the methyl group. ChEBI CHEBI:37825
  • Gas Chromatography
    • Retention Index (Kovats):

      1105 (estimated with error: 83) NIST Spectra mainlib_228036, replib_334480
      1092 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 3 m; Column type: Packed; Start T: 180 C; CAS no: 106490; Active phase: SE-30; Carrier gas: N2; Substrate: Chromosorb A AW; Data type: Kovats RI; Authors: Oszczapowicz, J.; Osek, J.; Ciszkowski, K.; Krawczyk, W.; Ostrowski, M., Retention Indices of Dimethylbenzamidines and Benzylideneamines on a Non-Polar Column, J. Chromatogr., 330, 1985, 79-85., Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 3 m; Column type: Packed; Start T: 180 C; CAS no: 106490; Active phase: SE-30; Carrier gas: N2; Substrate: Chromosorb W AW; Data type: Kovats RI; Authors: Oszczapowicz, J.; Osek, J.; Dolecka, E., Retention indices of dimethylformamidines, dimethylacetamidines and tetramethylguanidines on a non-polar column, J. Chromatogr., 315, 1984, 95-100.) NIST Spectra nist ri
      1860 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column length: 2 m; Column type: Packed; Start T: 200 C; CAS no: 106490; Active phase: Carbowax 20M; Carrier gas: He; Substrate: Silanized white support; Data type: Kovats RI; Authors: Vernon, F.; Suratman, J.B., The retention index system applied to alkylbenzenes and monosubstituted derivatives, Chromatographia, 17(11), 1983, 600-604.) NIST Spectra nist ri
      1828.9 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column type: Packed; Start T: 165 C; CAS no: 106490; Active phase: Carbowax 20M; Substrate: Chromosorb W, AW-DMCS; Data type: Kovats RI; Authors: Ellis, T.S.; Still, R.H., Thermal degradation of polymers. XXIII. Vacuum pyrolysis of poly(p-N,N-dimethylaminostyrene); the products volatile at pyrolysis temperature, liquid or gaseous at room temperature, J. Appl. Polym. Sci., 23, 1979, 2871-2880.) NIST Spectra nist ri
      1812 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column length: 3 m; Column type: Packed; Start T: 180 C; CAS no: 106490; Active phase: PEG-2000; Carrier gas: He; Substrate: Celite 545 (44-60 mesh); Data type: Kovats RI; Authors: Anderson, A.; Jurel, S.; Shymanska, M.; Golender, L., Gas-liquid chromatography of some aliphatic and heterocyclic mono- and pollyfunctional amines. VII. Retention indices of amines in some polar and unpolar stationary phases, Latv. PSR Zinat. Akad. Vestis Kim. Ser., , 1973, 51-63.) NIST Spectra nist ri
      1822 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column length: 3 m; Column type: Packed; Start T: 179 C; CAS no: 106490; Active phase: PEG-2000; Carrier gas: He; Substrate: Celite 545 (44-60 mesh); Data type: Kovats RI; Authors: Anderson, A.; Jurel, S.; Shymanska, M.; Golender, L., Gas-liquid chromatography of some aliphatic and heterocyclic mono- and pollyfunctional amines. VII. Retention indices of amines in some polar and unpolar stationary phases, Latv. PSR Zinat. Akad. Vestis Kim. Ser., , 1973, 51-63.) NIST Spectra nist ri
      1825 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column length: 3 m; Column type: Packed; Start T: 200 C; CAS no: 106490; Active phase: PEG-2000; Carrier gas: He; Substrate: Celite 545 (44-60 mesh); Data type: Kovats RI; Authors: Anderson, A.; Jurel, S.; Shymanska, M.; Golender, L., Gas-liquid chromatography of some aliphatic and heterocyclic mono- and pollyfunctional amines. VII. Retention indices of amines in some polar and unpolar stationary phases, Latv. PSR Zinat. Akad. Vestis Kim. Ser., , 1973, 51-63.) NIST Spectra nist ri
      1839 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column length: 3 m; Column type: Packed; Start T: 200 C; CAS no: 106490; Active phase: PEG-2000; Carrier gas: He; Substrate: Celite 545 (44-60 mesh); Data type: Kovats RI; Authors: Anderson, A.; Jurel, S.; Shymanska, M.; Golender, L., Gas-liquid chromatography of some aliphatic and heterocyclic mono- and pollyfunctional amines. VII. Retention indices of amines in some polar and unpolar stationary phases, Latv. PSR Zinat. Akad. Vestis Kim. Ser., , 1973, 51-63.) NIST Spectra nist ri
      1833.9 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column length: 3 m; Column type: Packed; Start T: 210 C; CAS no: 106490; 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
      1836.1 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column length: 3 m; Column type: Packed; Start T: 210 C; CAS no: 106490; 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 (Lee):

      176.89 (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: 106490; 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):

      1055.3 (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: 106490; 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
      1056.5 (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: 106490; 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
      1037 (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: 106490; 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
      1072.3 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 40C(5min) =>4C/min => 230C(20min)=> 5C/min => 280C (5min); CAS no: 106490; Active phase: SE-54; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Gao, H.; Zhao, T.; Kong, Q.; Chen, X.; Hu, Z., Analysis of unknown organic pollutants in sewage by solid-phase extraction combined with gas chromatography-mass spectrometry, J. Chromatogr. Sci., 42, 2004, 91-99.) NIST Spectra nist ri
    • Retention Index (Linear):

      1042.1 (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: 106490; 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
      1068 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.31 mm; Column length: 25 m; Column type: Capillary; Description: 50C(2min)=>(20C/min)=>120C=>(7C/min)=>310C(10min); CAS no: 106490; Active phase: 5 % Phenyl methyl siloxane; Carrier gas: He; Phase thickness: 0.52 um; Data type: Linear RI; Authors: Yasuhara, A.; Shiraishi, H.; Nishikawa, M.; Yamamoto, T.; Uehiro, T.; Nakasugi, O.; Okumura, T.; Kenmotsu, K.; Fukui, H.; Nagase, M.; Ono, Y.; Kawagoshi, Y.; Baba, K.; Noma, Y., Determination of organic components in leachates from hazardous waste disposal sites in Japan by gas chromatography-mass spectrometry, J. Chromatogr. A, 774, 1997, 321-332., Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column length: 3.05 m; Column type: Packed; Heat rate: 10 K/min; Start T: 40 C; End T: 250 C; End time: 60 min; Start time: 4 min; CAS no: 106490; Active phase: SE-30; Carrier gas: He; Substrate: Supelcoport and Chromosorb; Data type: Linear RI; Authors: Peng, C.T.; Ding, S.F.; Hua, R.L.; Yang, Z.C., Prediction of Retention Indexes I. Structure-Retention Index Relationship on Apolar Columns, J. Chromatogr., 436, 1988, 137-172.) NIST Spectra nist ri
      1073 (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: 106490; 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
      1822 (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: 106490; 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: 1.0±0.1 g/cm3
Boiling Point: 197.4±9.0 °C at 760 mmHg
Vapour Pressure: 0.4±0.4 mmHg at 25°C
Enthalpy of Vaporization: 43.4±3.0 kJ/mol
Flash Point: 88.9±0.0 °C
Index of Refraction: 1.568
Molar Refractivity: 35.3±0.3 cm3
#H bond acceptors: 1
#H bond donors: 2
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.40
ACD/LogD (pH 5.5): 1.34
ACD/BCF (pH 5.5): 5.72
ACD/KOC (pH 5.5): 111.50
ACD/LogD (pH 7.4): 1.47
ACD/BCF (pH 7.4): 7.65
ACD/KOC (pH 7.4): 149.16
Polar Surface Area: 26 Å2
Polarizability: 14.0±0.5 10-24cm3
Surface Tension: 39.5±3.0 dyne/cm
Molar Volume: 108.0±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) =  1.62
    Log Kow (Exper. database match) =  1.39
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  204.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  11.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00141  (Modified Grain method)
    MP  (exp database):  243-245 deg C
    BP  (exp database):  200.4 deg C
    VP  (exp database):  2.86E-01 mm Hg at 25 deg C
    Subcooled liquid VP: 41 mm Hg (25 deg C, exp database VP )

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  7225
       log Kow used: 1.39 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  6500 mg/L (15 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6449 mg/L
    Wat Sol (Exper. database match) =  6500.00
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.10E-006  atm-m3/mole
   Group Method:   2.34E-006  atm-m3/mole
   Exper Database: 2.02E-06  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.752E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.39  (exp database)
  Log Kaw used:  -4.083  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  5.473
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5175
   Biowin2 (Non-Linear Model)     :   0.5392
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7526  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5162  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3100
   Biowin6 (MITI Non-Linear Model):   0.2677
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1952
 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):  5.47E+003 Pa (41 mm Hg)
  Log Koa (Koawin est  ): 5.473
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.49E-010 
       Octanol/air (Koa) model:  7.29E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.98E-008 
       Mackay model           :  4.39E-008 
       Octanol/air (Koa) model:  5.84E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 132.0953 E-12 cm3/molecule-sec
      Half-Life =     0.081 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.972 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.19E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  72.53
      Log Koc:  1.861 

 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 = 0.370 (BCF = 2.346)
       log Kow used: 1.39 (expkow database)

 Volatilization from Water:
    Henry LC:  2.02E-006 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:      301.1  hours   (12.55 days)
    Half-Life from Model Lake :       3371  hours   (140.5 days)

 Removal In Wastewater Treatment:
    Total removal:               2.06  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.85  percent
    Total to Air:                0.11  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.265           1.94         1000       
   Water     40.1            360          1000       
   Soil      59.5            720          1000       
   Sediment  0.0905          3.24e+003    0          
     Persistence Time: 368 hr




                    

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