o-Toluidine C7H9N structure

Flashcard maker : Sean Mitchell

C7H9N structure
Molecular Formula C7H9N
Average mass 107.153 Da
Density 1.0±0.1 g/cm3
Boiling Point 200.4±0.0 °C at 760 mmHg
Flash Point 85.0±0.0 °C
Molar Refractivity 35.3±0.3 cm3
Polarizability 14.0±0.5 10-24cm3
Surface Tension 39.5±3.0 dyne/cm
Molar Volume 108.0±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Predicted – Mcule
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      -24 °C Alfa Aesar
      -16 °C Oxford University Chemical Safety Data (No longer updated) More details
      -16 °C Jean-Claude Bradley Open Melting Point Dataset 16041
      -14.4 °C Jean-Claude Bradley Open Melting Point Dataset 26540
      -24 °C Jean-Claude Bradley Open Melting Point Dataset 13389, 8203
      -24 °C Alfa Aesar A13602
      -28 °C Oakwood 043316
      -28 °C LabNetwork LN00194951
      -16.3 °C FooDB FDB004550
    • Experimental Boiling Point:

      199-200 °C Alfa Aesar
      392 F (200 °C)
      NIOSH XU2975000
      200 °C Oxford University Chemical Safety Data (No longer updated) More details
      199-200 °C Alfa Aesar A13602
      199-200 °C Oakwood 043316
      199-200 °C LabNetwork LN00194951
    • Experimental Ionization Potent:

      7.44 Ev NIOSH XU2975000
    • Experimental Vapor Pressure:

      0.3 mmHg NIOSH XU2975000
    • Experimental LogP:

      1.396 Vitas-M STL163331
    • Experimental Flash Point:

      85 °C Alfa Aesar
      185 F (85 °C)
      NIOSH XU2975000
      85 °C Oxford University Chemical Safety Data (No longer updated) More details
      85 °C Alfa Aesar
      85 °F (29.4444 °C)
      Alfa Aesar A13602
      85 °C Oakwood 043316
      85 °C LabNetwork LN00194951
    • Experimental Freezing Point:

      6 F (-14.4444 °C)
      NIOSH XU2975000
    • Experimental Gravity:

      20 g/mL Merck Millipore 1034
      20 g/l Merck Millipore 1034, 808312
      1.004 g/mL Alfa Aesar A13602
      1.004 g/mL Oakwood 043316
      1.004 g/mL Fluorochem
      1.004 g/l Fluorochem 043316
    • Experimental Refraction Index:

      1.572 Alfa Aesar A13602
    • Experimental Solubility:

      -0.85 Egon Willighagen http://dx.doi.org/10.1021/ci050282s
      2% NIOSH XU2975000
      Soluble in organic solvents Alfa Aesar 43825
  • Miscellaneous
    • Appearance:

      Colorless to pale-yellow liquid with an aromatic, aniline-like odor. NIOSH XU2975000
      light yellow to reddish brown liquid Oxford University Chemical Safety Data (No longer updated) More details
    • Stability:

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

      ORL-RAT LD50 670 mg kg-1, SKN-RBT LD50 3250 mg kg-1, ORL-MUS LD50 520 mg kg-1, IPR-MUS LD50 150 mg kg-1, ORL-RBT LD50 840 mg kg-1 Oxford University Chemical Safety Data (No longer updated) More details
    • Safety:

      45-23/25-36-50 Alfa Aesar A13602
      53-45-61 Alfa Aesar A13602
      6.1 Alfa Aesar A13602
      CAUTION: May irritate eyes, skin, and respiratory tract Alfa Aesar 43806, 43825, 43826
      Danger Alfa Aesar A13602
      DANGER: POISON, cancer risk, causes cyanosis, irritation Alfa Aesar A13602
      H301-H331-H350-H400-H319 Alfa Aesar A13602
      P273-P201-P309-P310 Alfa Aesar A13602
      Safety glasses, good ventilation, (butyl rubber) gloves. Handleas a possible carcinogen. Oxford University Chemical Safety Data (No longer updated) More details
      WARNING: Irritates lungs, eyes, skin Alfa Aesar 43805
    • First-Aid:

      Eye: Irrigate immediately Skin: Soap wash immediately Breathing: Respiratory support Swallow: Medical attention immediately NIOSH XU2975000
    • Exposure Routes:

      inhalation, skin absorption, ingestion, skin and/or eye contact NIOSH XU2975000
    • Symptoms:

      Irritation eyes; anoxia, headache, cyanosis; lassitude (weakness, exhaustion), dizziness, drowsiness; micro hematuria (blood in the urine); eye burns; dermatitis; [potential occupational carcinogen] NIOSH XU2975000
    • Target Organs:

      Eyes, skin, blood, kidneys, liver, cardiovascular system Cancer Site [bladder cancer] NIOSH XU2975000
    • Incompatibility:

      Strong oxidizers, nitric acid, bases NIOSH XU2975000
    • Personal Protection:

      Skin: Prevent skin contact Eyes: Prevent eye contact Wash skin: When contaminated Remove: When wet or contaminated Change: No recommendation Provide: Eyewash, Quick drench NIOSH XU2975000
    • Exposure Limits:

      NIOSH REL : Ca [skin] See Appendix A OSHA PEL : TWA 5 ppm (22 mg/m 3 ) [skin] NIOSH XU2975000
  • Gas Chromatography
    • Retention Index (Kovats):

      1105 (estimated with error: 83) NIST Spectra mainlib_290511, replib_229833, replib_228439, replib_155103
      1850 (Program type: Isothermal; Col… (show more) umn class: Standard polar; Column length: 2 m; Column type: Packed; Start T: 200 C; CAS no: 95534; 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
      1796 (Program type: Isothermal; Col… (show more) umn class: Standard polar; Column length: 3 m; Column type: Packed; Start T: 179 C; CAS no: 95534; 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
      1807 (Program type: Isothermal; Col… (show more) umn class: Standard polar; Column length: 3 m; Column type: Packed; Start T: 180 C; CAS no: 95534; 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
      1808 (Program type: Isothermal; Col… (show more) umn class: Standard polar; Column length: 3 m; Column type: Packed; Start T: 200 C; CAS no: 95534; 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
      1814 (Program type: Isothermal; Col… (show more) umn class: Standard polar; Column length: 3 m; Column type: Packed; Start T: 200 C; CAS no: 95534; 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
    • Retention Index (Lee):

      176.52 (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: 10 K/min; Start T: 40 C; End T: 310 C; Start time: 1 min; CAS no: 95534; Active phase: DB-5MS; Phase thickness: 0.5 um; Data type: Lee RI; Authors: Chen, P.H.; Keeran, W.S.; Van Ausdale, W.A.; Schindler, D.R.; Roberts, D.W., Application of Lee retention indices to the confirmation of tentatively identified compounds from GC/MS analysis of environmental samples, Technical paper, Analytical Services Division, Environmental Science&Engineering, Inc, PO Box 1703, Gainesville, FL 32602, 2002, 11.) NIST Spectra nist ri
      177.86 (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: 310 C; Start time: 1 min; CAS no: 95534; Active phase: DB-5MS; Phase thickness: 0.5 um; Data type: Lee RI; Authors: Chen, P.H.; Keeran, W.S.; Van Ausdale, W.A.; Schindler, D.R.; Roberts, D.W., Application of Lee retention indices to the confirmation of tentatively identified compounds from GC/MS analysis of environmental samples, Technical paper, Analytical Services Division, Environmental Science&Engineering, Inc, PO Box 1703, Gainesville, FL 32602, 2002, 11.) NIST Spectra nist ri
      176.65 (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: 95534; 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):

      1053 (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: 95534; 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
      1053.9 (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: 95534; 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: 95534; 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
    • Retention Index (Linear):

      1032.7 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 40 C; End T: 325 C; CAS no: 95534; Active phase: DB-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Sun, G.; Stremple, P., Retention index characterization of flavor, fragrance, and many other compounds on DB-1 and DB-XLB, 2003.) NIST Spectra nist ri
      1040.5 (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: 95534; 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: 95534; 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: 95534; 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., Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 95534; Active phase: Methyl Silicone; Data type: Linear RI; Authors: Peng, C.T.; Yang, Z.C.; Maltby, D., Prediction of retention indexes. III. Silylated derivatives of polar compounds, J. Chromatogr., 586, 1991, 113-129.) NIST Spectra nist ri
      1072 (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: 95534; 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
      1800 (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: 95534; 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: 200.4±0.0 °C at 760 mmHg
Vapour Pressure: 0.3±0.3 mmHg at 25°C
Enthalpy of Vaporization: 43.7±3.0 kJ/mol
Flash Point: 85.0±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): 1.43
ACD/BCF (pH 5.5): 7.06
ACD/KOC (pH 5.5): 137.56
ACD/LogD (pH 7.4): 1.47
ACD/BCF (pH 7.4): 7.68
ACD/KOC (pH 7.4): 149.64
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) = 1.32
 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): 0.355 (Mean VP of Antoine & Grain methods)
 MP (exp database): -16.3 deg C
 BP (exp database): 200.3 deg C
 VP (exp database): 2.60E-01 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 8292
 log Kow used: 1.32 (expkow database)
 no-melting pt equation used
 Water Sol (Exper. database match) = 1.66e+004 mg/L (25 deg C)
 Exper. Ref: HUYSKENS,P ET AL. (1975)

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 6449 mg/L
 Wat Sol (Exper. database match) = 16600.00
 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 : 2.10E-006 atm-m3/mole
 Group Method: 2.34E-006 atm-m3/mole
 Exper Database: 1.98E-06 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 6.037E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 1.32 (exp database)
 Log Kaw used: -4.092 (exp database)
 Log Koa (KOAWIN v1.10 estimate): 5.412
 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): 34.7 Pa (0.26 mm Hg)
 Log Koa (Koawin est ): 5.412
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 8.65E-008 
 Octanol/air (Koa) model: 6.34E-008 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 3.13E-006 
 Mackay model : 6.92E-006 
 Octanol/air (Koa) model: 5.07E-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): 5.02E-006 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 74.04
 Log Koc: 1.869 

 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 = 0.316 (BCF = 2.072)
 log Kow used: 1.32 (expkow database)

 Volatilization from Water:
 Henry LC: 1.98E-006 atm-m3/mole (Henry experimental database)
 Half-Life from Model River: 307.2 hours (12.8 days)
 Half-Life from Model Lake : 3438 hours (143.2 days)

 Removal In Wastewater Treatment:
 Total removal: 2.04 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.84 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 0.269 1.94 1000 
 Water 41 360 1000 
 Soil 58.6 720 1000 
 Sediment 0.0899 3.24e+003 0 
 Persistence Time: 364 hr




 

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