ChemSpider 2D Image | 4-Nitrotoluene | C7H7NO2

4-Nitrotoluene

  • Molecular FormulaC7H7NO2
  • Average mass137.136 Da
  • Monoisotopic mass137.047684 Da
  • ChemSpider ID13863774

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

4-Nitrotoluene
1-Methyl-4-nitrobenzene [ACD/IUPAC Name]
1-Méthyl-4-nitrobenzène [French] [ACD/IUPAC Name]
1-Methyl-4-nitrobenzol [German] [ACD/IUPAC Name]
4-Methylnitrobenzene
4-nitrophenylmethane
4-nitrotoluol
99-99-0 [RN]
Benzene, 1-methyl-4-nitro- [ACD/Index Name]
para-nitrotoluene
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

45987_RIEDEL [DBID]
74080_FLUKA [DBID]
AI3-15394 [DBID]
C14394 [DBID]
CCRIS 2313 [DBID]
CHEBI:35227 [DBID]
HSDB 1158 [DBID]
N27322_ALDRICH [DBID]
NCGC00090790-01 [DBID]
NCI 9579 [DBID]
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  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Crystalline solid with a weak, aromatic odor. NIOSH XT3325000
      light yellow crystals Oxford University Chemical Safety Data (No longer updated) More details
    • Stability:

      May be shock sensitive. Incompatible with sulfuric acid, strong bases, reducing agents,strong oxidizing agents. Oxford University Chemical Safety Data (No longer updated) More details
    • Toxicity:

      ORL-RAT LD50 2144 mg kg-1, IPR-RAT LD50 940 mg kg-1, ORL-MUS LD50 1231 mg kg-1 Oxford University Chemical Safety Data (No longer updated) More details
    • Safety:

      23/24/25-33-51/53 Alfa Aesar A14398
      28-37-45-61 Alfa Aesar A14398
      6.1 Alfa Aesar A14398
      Danger Alfa Aesar A14398
      DANGER: POISON, irritates skin, eyes, lungs Alfa Aesar A14398
      H301-H311-H331-H373-H411 Alfa Aesar A14398
      P280g-P273-P309-P310-P302+P352 Alfa Aesar A14398
      Safety glasses, gloves, good ventilation. Oxford University Chemical Safety Data (No longer updated) More details
    • First-Aid:

      Eye: Irrigate immediately Skin: Soap wash immediately Breathing: Respiratory support Swallow: Medical attention immediately NIOSH XT3325000
    • Exposure Routes:

      inhalation, skin absorption, ingestion, skin and/or eye contact NIOSH XT3325000
    • Symptoms:

      Anoxia, cyanosis; headache, lassitude (weakness, exhaustion), dizziness; ataxia; dyspnea (breathing difficulty); tachycardia; nausea, vomiting NIOSH XT3325000
    • Target Organs:

      Blood, central nervous system, cardiovascular system, skin, gastrointestinal tract NIOSH XT3325000
    • Incompatibility:

      Strong oxidizers, sulfuric acid NIOSH XT3325000
    • Personal Protection:

      Skin: Prevent skin contact Eyes: Prevent eye contact Wash skin: When contaminated Remove: When wet or contaminated Change: Daily NIOSH XT3325000
    • Exposure Limits:

      NIOSH REL : TWA 2 ppm (11 mg/m 3 ) [skin] OSHA PEL ?: TWA 5 ppm (30 mg/m 3 ) [skin] NIOSH XT3325000
  • Gas Chromatography
    • Retention Index (Kovats):

      1189 (estimated with error: 83) NIST Spectra mainlib_228474, replib_150121, replib_3485, replib_162791
      1212 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column length: 2.25 m; Column type: Packed; Start T: 130 C; CAS no: 99990; Active phase: Apiezon L; Substrate: Celite; Data type: Kovats RI; Authors: Wehrli, A.; Kovats, E., Gas-chromatographische Charakterisierung ogranischer Verbindungen. Teil 3: Berechnung der Retentionsindices aliphatischer, alicyclischer und aromatischer Verbindungen, Helv. Chim. Acta, 7, 1959, 2709-2736.) NIST Spectra nist ri
      1986 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column length: 2 m; Column type: Packed; Start T: 200 C; CAS no: 99990; 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
    • Retention Index (Lee):

      205.47 (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: 99990; 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
    • Retention Index (Normal Alkane):

      1167 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 15 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 35 C; End T: 185 C; End time: 15 min; CAS no: 99990; Active phase: ZB-1; Carrier gas: Helium; Phase thickness: 0.10 um; Data type: Normal alkane RI; Authors: Harvey, S.D.; Wenzel, T.J., Selective retention of explosives and related compounds on gas-chromatographic capillary columns coated with lanthanide(III) beta-diketonate polymers, J. Chromatogr. A, 1216, 2009, 6417-6423.) NIST Spectra nist ri
      1170 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 15 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 35 C; End T: 185 C; End time: 15 min; CAS no: 99990; Active phase: ZB-1; Carrier gas: Helium; Phase thickness: 0.10 um; Data type: Normal alkane RI; Authors: Harvey, S.D.; Wenzel, T.J., Selective retention of explosives and related compounds on gas-chromatographic capillary columns coated with lanthanide(III) beta-diketonate polymers, J. Chromatogr. A, 1216, 2009, 6417-6423.) NIST Spectra nist ri
      1195 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 15 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 35 C; End T: 185 C; End time: 15 min; CAS no: 99990; Active phase: ZB-1; Carrier gas: Helium; Phase thickness: 0.10 um; Data type: Normal alkane RI; Authors: Harvey, S.D.; Wenzel, T.J., Selective retention of explosives and related compounds on gas-chromatographic capillary columns coated with lanthanide(III) beta-diketonate polymers, J. Chromatogr. A, 1216, 2009, 6417-6423.) NIST Spectra nist ri
      1212 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.53 mm; Column length: 30 m; Column type: Capillary; Description: 1 min at 120 0C; 120 - 200 0C at 3 deg/min; 200 0C for 2 min; 200 - 250 0C at 8 deg/min; 250 0C for 4 min; CAS no: 99990; Active phase: DB-5; Carrier gas: He; Phase thickness: 1.5 um; Data type: Normal alkane RI; Authors: Lopez-Avila, V.; Benedicto, J.; Baldin, E.; Beckert, W.F., Analysis of classes of compound of environmental concern: I. Nitroaromatic compounds, J. Hi. Res. Chromatogr., 14, 1991, 601-607., Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.53 mm; Column length: 30 m; Column type: Capillary; Heat rate: 10 K/min; Start T: 40 C; End T: 260 C; Start time: 5 min; CAS no: 99990; Active phase: DB-1; Carrier gas: He; Phase thickness: 3 um; Data type: Normal alkane RI; Authors: J&W Scientific, Solvent Retention Data, 2003.) NIST Spectra nist ri
      1199.3 (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: 99990; 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
      1923.4 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.53 mm; Column length: 30 m; Column type: Capillary; Heat rate: 10 K/min; Start T: 40 C; End T: 230 C; Start time: 7 min; CAS no: 99990; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 1 um; Data type: Normal alkane RI; Authors: J&W Scientific, Solvent Retention Data, 2003.) NIST Spectra nist ri

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

Density: 1.2±0.1 g/cm3
Boiling Point: 238.0±0.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.4 mmHg at 25°C
Enthalpy of Vaporization: 45.6±3.0 kJ/mol
Flash Point: 106.1±0.0 °C
Index of Refraction: 1.553
Molar Refractivity: 37.6±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.41
ACD/LogD (pH 5.5): 2.45
ACD/BCF (pH 5.5): 42.53
ACD/KOC (pH 5.5): 509.89
ACD/LogD (pH 7.4): 2.45
ACD/BCF (pH 7.4): 42.53
ACD/KOC (pH 7.4): 509.89
Polar Surface Area: 46 Å2
Polarizability: 14.9±0.5 10-24cm3
Surface Tension: 42.7±3.0 dyne/cm
Molar Volume: 117.6±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) =  2.36
    Log Kow (Exper. database match) =  2.37
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  225.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  38.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0275  (Modified Grain method)
    MP  (exp database):  51.6 deg C
    BP  (exp database):  238.3 deg C
    VP  (exp database):  1.57E-02 mm Hg at 25 deg C
    Subcooled liquid VP: 0.0288 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):  331.7
       log Kow used: 2.37 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  442 mg/L (30 deg C)
        Exper. Ref:  GROSS,PM ET AL (1933)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  281.99 mg/L
    Wat Sol (Exper. database match) =  442.00
       Exper. Ref:  GROSS,PM ET AL (1933)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.35E-005  atm-m3/mole
   Group Method:   4.77E-005  atm-m3/mole
   Exper Database: 5.63E-06  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.496E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.37  (exp database)
  Log Kaw used:  -3.638  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  6.008
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4319
   Biowin2 (Non-Linear Model)     :   0.2952
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6517  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4730  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1909
   Biowin6 (MITI Non-Linear Model):   0.0453
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1315
 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):  3.84 Pa (0.0288 mm Hg)
  Log Koa (Koawin est  ): 6.008
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.81E-007 
       Octanol/air (Koa) model:  2.5E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.82E-005 
       Mackay model           :  6.25E-005 
       Octanol/air (Koa) model:  2E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.7722 E-12 cm3/molecule-sec
      Half-Life =    13.852 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 4.54E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  309
      Log Koc:  2.490 

 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 = 1.125 (BCF = 13.33)
       log Kow used: 2.37 (expkow database)

 Volatilization from Water:
    Henry LC:  5.63E-006 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:        123  hours   (5.124 days)
    Half-Life from Model Lake :       1440  hours   (59.99 days)

 Removal In Wastewater Treatment:
    Total removal:               3.08  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.67  percent
    Total to Air:                0.31  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.99            332          1000       
   Water     24.2            900          1000       
   Soil      72.7            1.8e+003     1000       
   Sediment  0.158           8.1e+003     0          
     Persistence Time: 936 hr




                    

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