ChemSpider 2D Image | 3-dinitrobenzene | C6H4N2O4

3-dinitrobenzene

  • Molecular FormulaC6H4N2O4
  • Average mass168.107 Da
  • Monoisotopic mass168.017105 Da
  • ChemSpider ID7172

More details:

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

1,3-Dinitrobenzene [ACD/IUPAC Name]
1,3-Dinitrobenzène [French] [ACD/IUPAC Name]
1,3-Dinitrobenzol [German] [ACD/IUPAC Name]
202-776-8 [EINECS]
3-dinitrobenzene
99-65-0 [RN]
Benzene, 1,3-dinitro- [ACD/Index Name]
Benzene, m-dinitro-
Dinitrobenzene, m-
m-dinitrobenzene
More...

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

CZ7350000 [DBID]
DK8B627BU0 [DBID]
41980_FLUKA [DBID]
41990_FLUKA [DBID]
442244_SUPELCO [DBID]
45966_RIEDEL [DBID]
AI3-02913 [DBID]
CCRIS 1802 [DBID]
CCRIS 4693 [DBID]
CZ 7350000 [DBID]
More...
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous

    • Appearance:

      orange to yellow crystalline powder OU Chemical Safety Data (No longer updated) More details
      Pale-white or yellow solid. NIOSH CZ7350000

    • Stability:

      Stable. Incompatible with reducing agents, oxidizing agents, strong bases.May explode if heated. OU Chemical Safety Data (No longer updated) More details

    • Toxicity:

      ORL-RAT LD50 59 mg kg-1, IPR-RAT LD50 28 mg kg-1, ORL-BWD LD50 42 mg kg-1, ORL-RBT LD50 400 mg kg-1 OU Chemical Safety Data (No longer updated) More details

    • Safety:

      DANGER: POISON, irritates skin, eyes, lungs Alfa Aesar A11518
      Safety glasses, gloves, good ventilation. OU Chemical Safety Data (No longer updated) More details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 CZ7350000

    • Exposure Routes:

      inhalation, skin absorption, ingestion, skin and/or eye contact NIOSH CZ7350000

    • Symptoms:

      Anoxia, cyanosis; visual disturbance, central scotomas; bad taste, burning mouth, dry throat, thirst; yellowing hair, eyes, skin; anemia; liver damage NIOSH CZ7350000

    • Target Organs:

      Eyes, skin, blood, liver, cardiovascular system, central nervous system NIOSH CZ7350000

    • Incompatibility:

      Strong oxidizers, caustics, metals such as tin & zinc [Note: Prolonged exposure to fire and heat may result in an explosion due to SPONTANEOUS decomposition.] NIOSH CZ7350000

    • Personal Protection:

      Skin: Prevent skin contact Eyes: Prevent eye contact Wash skin: When contaminated Remove: When wet or contaminated Change: Daily Provide: Quick drench NIOSH CZ7350000

    • Exposure Limits:

      NIOSH REL : TWA 1 mg/m 3 [skin] OSHA PEL : TWA 1 mg/m 3 [skin] NIOSH CZ7350000

    • Chemical Class:

      A dinitrobenzene that is benzene disubstituted at positions 1 and 3 with nitro groups. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:51397, CHEBI:51397
  • Gas Chromatography

    • Retention Index (Kovats):

      1471 (estimated with error: 83) NIST Spectra mainlib_118570, replib_6541, replib_228138
      1400 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 3 m; Column type: Packed; Start T: 150 C; CAS no: 99650; 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

    • Retention Index (Lee):

      247.64 (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: 99650; 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
      247.45 (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: 99650; 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
      248.35 (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: 99650; 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):

      1434.2 (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: 99650; 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

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.5±0.1 g/cm3
Boiling Point: 301.5±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 52.0±3.0 kJ/mol
Flash Point: 136.9±12.6 °C
Index of Refraction: 1.612
Molar Refractivity: 39.3±0.3 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.62
ACD/LogD (pH 5.5): 1.55
ACD/BCF (pH 5.5): 8.94
ACD/KOC (pH 5.5): 167.01
ACD/LogD (pH 7.4): 1.55
ACD/BCF (pH 7.4): 8.94
ACD/KOC (pH 7.4): 167.01
Polar Surface Area: 92 Å2
Polarizability: 15.6±0.5 10-24cm3
Surface Tension: 62.7±3.0 dyne/cm
Molar Volume: 113.1±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) =  -0.57

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  457.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  192.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.51E-011  (Modified Grain method)
    Subcooled liquid VP: 3.74E-009 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  7.789e+004
       log Kow used: -0.57 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1613.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.32E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.860E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.57  (KowWin est)
  Log Kaw used:  -15.023  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.453
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3620
   Biowin2 (Non-Linear Model)     :   0.1300
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6559  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4954  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0450
   Biowin6 (MITI Non-Linear Model):   0.0176
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1974
 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):  4.99E-007 Pa (3.74E-009 mm Hg)
  Log Koa (Koawin est  ): 14.453
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.02 
       Octanol/air (Koa) model:  69.7 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.995 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.0521 E-12 cm3/molecule-sec
      Half-Life =   205.296 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  157.5
      Log Koc:  2.197 

 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 = 0.500 (BCF = 3.162)
       log Kow used: -0.57 (estimated)

 Volatilization from Water:
    Henry LC:  2.32E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.282E+013  hours   (1.367E+012 days)
    Half-Life from Model Lake :  3.58E+014  hours   (1.492E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       9.92e-008       4.93e+003    1000       
   Water     46.3            900          1000       
   Soil      53.6            1.8e+003     1000       
   Sediment  0.089           8.1e+003     0          
     Persistence Time: 975 hr

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