3-dinitrobenzene C6H4N2O4 structure

C6H4N2O4 structure
Molecular Formula C6H4N2O4
Average mass 168.107 Da
Density 1.5±0.1 g/cm3
Boiling Point 301.5±0.0 °C at 760 mmHg
Flash Point 136.9±12.6 °C
Molar Refractivity 39.3±0.3 cm3
Polarizability 15.6±0.5 10-24cm3
Surface Tension 62.7±3.0 dyne/cm
Molar Volume 113.1±3.0 cm3
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Not Available Novochemy
      [NC-30103]
      orange to yellow crystalline powder Oxford University Chemical Safety Data (No longer updated) More details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. Oxford University Chemical Safety Data (No longer updated) More details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IPR-RAT LD50 28 mg kg-1, ORL-BWD LD50 42 mg kg-1, ORL-RBT LD50 400 mg kg-1 Oxford University Chemical Safety Data (No longer updated) More details
    • Safety:

      20/21/22 Novochemy
      [NC-30103]
      20/21/36/37/39 Novochemy
      [NC-30103]
      DANGER: POISON, irritates skin, eyes, lungs Alfa Aesar A11518
      GHS07; GHS09 Novochemy
      [NC-30103]
      H304; H332 Novochemy
      [NC-30103]
      P102; P210; P262; P270; P302+P352; P308+P313 Novochemy
      [NC-30103]
      R22 Novochemy
      [NC-30103]
      Safety glasses, gloves, good ventilation. Oxford University Chemical Safety Data (No longer updated) More details
      Warning Novochemy
      [NC-30103]
    • 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
  • 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

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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