ChemSpider 2D Image | 4-Nitroaniline | C6H6N2O2

4-Nitroaniline

  • Molecular FormulaC6H6N2O2
  • Average mass138.124 Da
  • Monoisotopic mass138.042923 Da
  • ChemSpider ID13846959

More details:



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

100-01-6 [RN]
1-amino-4-nitrobenzene
4-Nitroanilin [German] [ACD/IUPAC Name]
4-Nitroaniline [ACD/IUPAC Name] [Wiki]
4-Nitroaniline [French] [ACD/IUPAC Name]
4-Nitrobenzenamine
4-nitrophenylamine
4-Nitro-phenylamine
aniline, 4-nitro-
Benzenamine, 4-nitro- [ACD/Index Name]
More...

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

CHEBI:17064 [DBID]
185310_ALDRICH [DBID]
304891_SIGMA [DBID]
442419_SUPELCO [DBID]
45990_RIEDEL [DBID]
72680_FLUKA [DBID]
72681_FLUKA [DBID]
AI3-08926 [DBID]
AIDS019458 [DBID]
AIDS-019458 [DBID]
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  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Bright yellow, crystalline powder with a slight ammonia-like odor. NIOSH BY7000000
      yellow to brown powder Oxford University Chemical Safety Data (No longer updated) More details
    • Stability:

      Stable. Incompatible with sodium hydroxide, strong oxidizing agents,strong reducing agents. May attack some plastics, rubberand coatings. May decompose explosively in the presenceof initiators. Moist ure sensitive. May be light and air-sensitive. Oxford University Chemical Safety Data (No longer updated) More details
    • Toxicity:

      ORL-RAT LD50 750 mg kg-1, ORL-MUS LD50 810 mg kg-1, IPR-MUS LD50 250 mg kg-1 Oxford University Chemical Safety Data (No longer updated) More details
    • Safety:

      23/24/25-33-52/53 Alfa Aesar A10369
      28-36/37-45-61 Alfa Aesar A10369
      6.1 Alfa Aesar A10369
      Danger Alfa Aesar A10369
      Danger Biosynth Q-200504
      DANGER: POISON, causes cyanosis; skin, eye, lung irritation Alfa Aesar A10369
      GHS06; GHS08 Biosynth Q-200504
      H301; H311; H331; H373; H412 Biosynth Q-200504
      H301-H311-H330-H373-H412 Alfa Aesar A10369
      P260-P301+P310-P304+P340-P320-P330-P361-P405-P501a Alfa Aesar A10369
      P261; P273; P280; P301+P310; P311 Biosynth Q-200504
      R20/21/22,R52/53 SynQuest 4655-1-W1, 60803
      S13,S22,S24/25,S26,S36/37/39,S45,S61 SynQuest 4655-1-W1, 60803
      Safety glasses, adequate ventilation, Butyl rubber or PVA gloves. Oxford University Chemical Safety Data (No longer updated) More details
      T Abblis Chemicals AB1002252
      Toxic/dangerous for the environment/Light Sensitive/Moisture Sensitive/Store under Argon/Keep Cold SynQuest 4655-1-W1, 60803
    • First-Aid:

      Eye: Irrigate immediately Skin: Water flush immediately Breathing: Respiratory support Swallow: Medical attention immediately NIOSH BY7000000
    • Exposure Routes:

      inhalation, skin absorption, ingestion, skin and/or eye contact NIOSH BY7000000
    • Symptoms:

      Irritation nose, throat; cyanosis, ataxia; tachycardia, tachypnea; dyspnea (breathing difficulty); irritability; vomiting, diarrhea; convulsions; respiratory arrest; anemia; methemoglobinemia; jaundic e NIOSH BY7000000
    • Target Organs:

      respiratory system, blood, heart, liver NIOSH BY7000000
    • Incompatibility:

      Strong oxidizers, strong reducers [Note: May result in spontaneous heating of organic materials in the presence of moisture.] NIOSH BY7000000
    • Personal Protection:

      Skin: Prevent skin contact Eyes: Prevent eye contact Wash skin: When contaminated/Daily Remove: When wet or contaminated Change: Daily Provide: Quick drench NIOSH BY7000000
    • Exposure Limits:

      NIOSH REL : TWA 3 mg/m 3 [skin] OSHA PEL ?: TWA 6 mg/m 3 (1 ppm) [skin] NIOSH BY7000000
  • Gas Chromatography
    • Retention Index (Kovats):

      1388 (estimated with error: 83) NIST Spectra mainlib_229522, replib_158250, replib_291102
      1560 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 3 m; Column type: Packed; Start T: 180 C; CAS no: 100016; Active phase: SE-30; Carrier gas: N2; Substrate: Chromosorb A AW; Data type: Kovats RI; Authors: Oszczapowicz, J.; Osek, J.; Ciszkowski, K.; Krawczyk, W.; Ostrowski, M., Retention Indices of Dimethylbenzamidines and Benzylideneamines on a Non-Polar Column, J. Chromatogr., 330, 1985, 79-85., Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 3 m; Column type: Packed; Start T: 180 C; CAS no: 100016; Active phase: SE-30; Carrier gas: N2; Substrate: Chromosorb W AW; Data type: Kovats RI; Authors: Oszczapowicz, J.; Osek, J.; Dolecka, E., Retention indices of dimethylformamidines, dimethylacetamidines and tetramethylguanidines on a non-polar column, J. Chromatogr., 315, 1984, 95-100.) NIST Spectra nist ri
    • Retention Index (Lee):

      273.75 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 100016; Active phase: Polydimethyl siloxanes; Data type: Lee RI; Authors: Eckel, W.P.; Kind, T., Use of boiling point-Lee retention index correlation for rapid review of gas chromatography-mass spectrometry data, Anal. Chim. Acta., 494, 2003, 235-243.) NIST Spectra nist ri
      273.6 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Heat rate: 8 K/min; Start T: 40 C; End T: 285 C; End time: 29.5 min; Start time: 3 min; CAS no: 100016; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Lee RI; Authors: Donnelly, J.R.; Abdel-Hamid, M.S.; Jeter, J.L.; Gurka, D.F., Application of gas chromatographic retention properties to the identification of environmental contaminants, J. Chromatogr., 642, 1993, 409-415.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      1617.6 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 1.8 m; Column type: Packed; CAS no: 100016; Active phase: OV-101; Carrier gas: N2; Substrate: Chromosorb W HP; Data type: Normal alkane RI; Authors: Yurawecz, M.P.; Puma, B.J., Gas chromatographic determination of electron capture sensitive volatile industrial chemical residues in foods, using AOAC pesticide multiresidue extraction and cleanup procedures, J. Ass. Offic. Anal. Chem, 69(1), 1986, 80-86.) NIST Spectra nist ri
      1588.8 (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: 1 K/min; Start T: 40 C; End T: 160 C; CAS no: 100016; Active phase: BPX-5; Carrier gas: H2; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Marriott, P.J.; Kinghorn, R.M.; Ong, R.; Morrison, P.; Haglund, P.; Harju, M., Comparison of thermal sweeper and cryogenic modulator technology for comprehensive gas chromatography, J. Hi. Res. Chromatogr., 23(3), 2000, 253-258.) NIST Spectra nist ri

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

Density: 1.3±0.1 g/cm3
Boiling Point: 333.1±15.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 57.6±3.0 kJ/mol
Flash Point: 165.0±0.0 °C
Index of Refraction: 1.634
Molar Refractivity: 37.0±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.39
ACD/LogD (pH 5.5): 1.31
ACD/BCF (pH 5.5): 5.80
ACD/KOC (pH 5.5): 122.42
ACD/LogD (pH 7.4): 1.31
ACD/BCF (pH 7.4): 5.80
ACD/KOC (pH 7.4): 122.42
Polar Surface Area: 72 Å2
Polarizability: 14.7±0.5 10-24cm3
Surface Tension: 60.3±3.0 dyne/cm
Molar Volume: 103.6±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) =  1.47
    Log Kow (Exper. database match) =  1.39
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  272.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  71.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.03E-005  (Modified Grain method)
    MP  (exp database):  147 deg C
    BP  (exp database):  332 deg C
    VP  (exp database):  3.20E-06 mm Hg at 25 deg C
    Subcooled liquid VP: 5.15E-005 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):  5542
       log Kow used: 1.39 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  728 mg/L (30 deg C)
        Exper. Ref:  GROSS,PM & SAYLOR,JH (1931)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1865.9 mg/L
    Wat Sol (Exper. database match) =  728.00
       Exper. Ref:  GROSS,PM & SAYLOR,JH (1931)

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aromatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.51E-009  atm-m3/mole
   Group Method:   1.81E-008  atm-m3/mole
   Exper Database: 1.26E-09  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  6.657E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.39  (exp database)
  Log Kaw used:  -7.288  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  8.678
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1430
   Biowin2 (Non-Linear Model)     :   0.0333
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5894  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4317  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0112
   Biowin6 (MITI Non-Linear Model):   0.0098
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0375
 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):  0.00687 Pa (5.15E-005 mm Hg)
  Log Koa (Koawin est  ): 8.678
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000437 
       Octanol/air (Koa) model:  0.000117 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0155 
       Mackay model           :  0.0338 
       Octanol/air (Koa) model:  0.00927 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  13.4536 E-12 cm3/molecule-sec
      Half-Life =     0.795 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.540 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0247 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  51.64
      Log Koc:  1.713 

 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 = 0.370 (BCF = 2.346)
       log Kow used: 1.39 (expkow database)

 Volatilization from Water:
    Henry LC:  1.26E-009 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River: 5.461E+005  hours   (2.276E+004 days)
    Half-Life from Model Lake : 5.958E+006  hours   (2.482E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.94  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.85  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       0.015           19.1         1000       
   Water     35              900          1000       
   Soil      64.9            1.8e+003     1000       
   Sediment  0.0838          8.1e+003     0          
     Persistence Time: 1.14e+003 hr




                    

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