ChemSpider 2D Image | 2-Nitrotoluene | C7H7NO2

2-Nitrotoluene

  • Molecular FormulaC7H7NO2
  • Average mass137.136 Da
  • Monoisotopic mass137.047684 Da
  • ChemSpider ID21106144

More details:

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

2-Nitrotoluene [Wiki]
1-Methyl-2-nitrobenzene [ACD/IUPAC Name]
1-Méthyl-2-nitrobenzène [French] [ACD/IUPAC Name]
1-Methyl-2-nitrobenzol [German] [ACD/IUPAC Name]
201-853-3 [EINECS]
210-301-0 [EINECS]
2-methyl-1-nitrobenzene
2-methylnitrobenzene
612-24-8 [RN]
6Q9N88YIAY
More...

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

438804_ALDRICH [DBID]
442365_SUPELCO [DBID]
45985_RIEDEL [DBID]
74060_FLUKA [DBID]
AI3-16311 [DBID]
CCRIS 1224 [DBID]
CHEBI:33098 [DBID]
HSDB 2189 [DBID]
NCGC00090723-01 [DBID]
NSC 9577 [DBID]
More...
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Appearance:

      light yellow to darker yellow-green liquid OU Chemical Safety Data (No longer updated) More details
      Yellow liquid with a weak, aromatic odor. [Note: A solid below 25F.] NIOSH XT3150000

    • Stability:

      Stable. Combustible. Incompatible with oxidizing agents, strong bases,sulfuric acid, reducing agents, hydrogen, sodium. OU Chemical Safety Data (No longer updated) More details

    • Toxicity:

      ORL-RAT LD50 891 mg kg-1, ORL-MUS LD50 970 mg kg-1, ORL-RBT LD50 1750 mg kg-1 OU Chemical Safety Data (No longer updated) More details

    • Safety:

      45-46-22-62-51/53 Alfa Aesar A13446
      53-45-61 Alfa Aesar A13446
      6.1 Alfa Aesar A13446
      Danger Alfa Aesar A13446
      DANGER: POISON, irritates skin, eyes, lungs Alfa Aesar A13446
      H340-H350-H361f-H302-H411 Alfa Aesar A13446
      P281-P273-P301+P312-P308+P313-P405-P501a Alfa Aesar A13446
      Safety glasses, gloves, good ventilation. Treat as a carcinogen. OU Chemical Safety Data (No longer updated) More details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 XT3150000

    • Exposure Routes:

      inhalation, skin absorption, ingestion, skin and/or eye contact NIOSH XT3150000

    • Symptoms:

      Anoxia, cyanosis; headache, lassitude (weakness, exhaustion), dizziness; ataxia; dyspnea (breathing difficulty); tachycardia; nausea, vomiting NIOSH XT3150000

    • Target Organs:

      Blood, central nervous system, cardiovascular system, skin, gastrointestinal tract NIOSH XT3150000

    • Incompatibility:

      Strong oxidizers, sulfuric acid NIOSH XT3150000

    • Personal Protection:

      Skin: Prevent skin contact Eyes: Prevent eye contact Wash skin: When contaminated Remove: When wet or contaminated Change: No recommendation NIOSH XT3150000

    • Exposure Limits:

      NIOSH REL : TWA 2 ppm (11 mg/m 3 ) [skin] OSHA PEL ?: TWA 5 ppm (30 mg/m 3 ) [skin] NIOSH XT3150000

    • Chemical Class:

      A mononitrotoluene that is toluene carrying a nitro substituent at position 2. ChEBI CHEBI:33098, https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:33098
  • Gas Chromatography

    • Retention Index (Kovats):

      1189 (estimated with error: 83) NIST Spectra mainlib_125379, replib_150119, replib_228546, replib_162792
      1155 (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: 88722; 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., Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 3 m; Column type: Packed; Start T: 150 C; CAS no: 88722; Active phase: SE-30; Carrier gas: Ar; Substrate: Gas Chrom Q (80-100 mesh); Data type: Kovats RI; Authors: Tiess, D., Gaschromatographische Retentionsindices von 125 leicht- bis mittelfluchtigen organischen Substanzen toxikologisch-analytischer Relevanz auf SE-30, Wiss. Z. Wilhelm-Pieck-Univ. Rostock Math. Naturwiss. Reihe, 33, 1984, 6-9.) NIST Spectra nist ri
      1877 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column length: 2 m; Column type: Packed; Start T: 200 C; CAS no: 88722; 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):

      194.65 (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: 88722; 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):

      1153.4 (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: 88722; 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
      1160.8 (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: 88722; 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.) NIST Spectra nist ri
      1884.1 (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: 88722; 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: 222.0±0.0 °C at 760 mmHg
Vapour Pressure: 0.2±0.4 mmHg at 25°C
Enthalpy of Vaporization: 44.0±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) =  2.30
       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):  0.118  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -10 deg C
    BP  (exp database):  222 deg C
    VP  (exp database):  1.88E-01 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  380.7
       log Kow used: 2.30 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  650 mg/L (30 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  281.99 mg/L
    Wat Sol (Exper. database match) =  650.00
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 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: 1.25E-05  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.593E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.30  (exp database)
  Log Kaw used:  -3.292  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  5.592
      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):  25.1 Pa (0.188 mm Hg)
  Log Koa (Koawin est  ): 5.592
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.2E-007 
       Octanol/air (Koa) model:  9.59E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.32E-006 
       Mackay model           :  9.57E-006 
       Octanol/air (Koa) model:  7.68E-006 

 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): 6.95E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  315.5
      Log Koc:  2.499 

 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 = 1.071 (BCF = 11.78)
       log Kow used: 2.30 (expkow database)

 Volatilization from Water:
    Henry LC:  1.25E-005 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:      56.05  hours   (2.335 days)
    Half-Life from Model Lake :      709.6  hours   (29.57 days)

 Removal In Wastewater Treatment:
    Total removal:               3.31  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.53  percent
    Total to Air:                0.69  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       3.49            367          1000       
   Water     25              900          1000       
   Soil      71.3            1.8e+003     1000       
   Sediment  0.146           8.1e+003     0          
     Persistence Time: 883 hr

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