ChemSpider 2D Image | 2-Nitroaniline | C6H6N2O2

2-Nitroaniline

  • Molecular FormulaC6H6N2O2
  • Average mass138.124 Da
  • Monoisotopic mass138.042923 Da
  • ChemSpider ID13853943

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2-Nitroaniline [ACD/IUPAC Name] [Wiki]
1-Amino-2-nitrobenzene
1-nitro-2-aminobenzene
2-Aminonitrobenzene
2-Nitroanilin [German] [ACD/IUPAC Name]
2-Nitroaniline [French] [ACD/IUPAC Name]
2-Nitrobenzenamine
2-nitrophenylamine
88-74-4 [RN]
aniline, 2-nitro-
More...

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

442363_SUPELCO [DBID]
72660_FLUKA [DBID]
C.I. 37025 [DBID]
MFCD00007687 [DBID]
N9780_ALDRICH [DBID]
NSC 9796 [DBID]
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      orange solid Oxford University Chemical Safety Data (No longer updated) More details
    • Stability:

      Stable. Incompatible with acids, acid chlorides, acid anhydrides, strong oxidizingagents, chloroformates, hexanitroethane. Oxford University Chemical Safety Data (No longer updated) More details
    • Toxicity:

      ORL-RAT LD50 1600 mg kg-1, IPR-RAT LD50 800 mg kg-1, ORL-MUS LD50 1070 mg kg-1, ORL-QAL LD50 750 mg kg-1, ORL-BWD LD50 750 mg kg-1 Oxford University Chemical Safety Data (No longer updated) More details
    • Safety:

      23/24/25-33-52/53 Alfa Aesar A11055
      28-36/37-45-61 Alfa Aesar A11055
      6.1 Alfa Aesar A11055
      Danger Alfa Aesar A11055
      Danger Biosynth Q-201516
      DANGER: POISON, irritates skin, eyes, lungs Alfa Aesar A11055
      GHS06; GHS08 Biosynth Q-201516
      H301; H311; H331; H373; H412 Biosynth Q-201516
      H301-H311-H331-H373-H412 Alfa Aesar A11055
      P260-P261-P301+P310-P361-P405-P501a Alfa Aesar A11055
      P261; P273; P280; P301+P310; P311 Biosynth Q-201516
      Safety glasses, gloves, adequate ventilation. Oxford University Chemical Safety Data (No longer updated) More details
      T Abblis Chemicals AB1002378
  • Gas Chromatography
    • Retention Index (Kovats):

      1388 (estimated with error: 83) NIST Spectra mainlib_118632, replib_229157, replib_287843, replib_290623
      1402 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 2 m; Column type: Packed; Start T: 180 C; CAS no: 88744; Active phase: SE-30; Carrier gas: He; Substrate: Chromosorb W AW; Data type: Kovats RI; Authors: Dolecka, E.; Raczynska, E.D.; Drapala, T., Retention indices and basicity of N1N1-dimethyl-N2-phenylformamidines ortho-substituent effect, J. Chem. Soc. Perkin Trans. 2:, , 1988, 257-260.) NIST Spectra nist ri
    • Retention Index (Lee):

      241.1 (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: 88744; 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):

      1393.1 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 1.8 m; Column type: Packed; CAS no: 88744; 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
      1402.2 (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: 88744; 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
      1448.9 (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: 300 C; End time: 4 min; Start time: 5 min; CAS no: 88744; Active phase: RTX-5; Carrier gas: He; Phase thickness: 0.5 um; Data type: Normal alkane RI; Authors: Restek, Restek International, 1999 Product Guide, 1(1), 1999, 578-591, In original 578-591.) 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: 284.9±13.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 52.4±3.0 kJ/mol
Flash Point: 126.1±19.8 °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: 1.83
ACD/LogD (pH 5.5): 1.81
ACD/BCF (pH 5.5): 14.02
ACD/KOC (pH 5.5): 230.38
ACD/LogD (pH 7.4): 1.81
ACD/BCF (pH 7.4): 14.02
ACD/KOC (pH 7.4): 230.38
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) =  2.02
    Log Kow (Exper. database match) =  1.85
       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):  0.00167  (Modified Grain method)
    MP  (exp database):  71.2 deg C
    BP  (exp database):  284 deg C
    VP  (exp database):  2.77E-03 mm Hg at 25 deg C
    Subcooled liquid VP: 0.00793 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):  2243
       log Kow used: 1.85 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  1470 mg/L (30 deg C)
        Exper. Ref:  GROSS,PM ET AL. (1933)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1865.9 mg/L
    Wat Sol (Exper. database match) =  1470.00
       Exper. Ref:  GROSS,PM ET AL. (1933)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.64E-007  atm-m3/mole
   Group Method:   1.81E-008  atm-m3/mole
   Exper Database: 5.90E-08  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.353E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.85  (exp database)
  Log Kaw used:  -5.618  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  7.468
      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):  1.06 Pa (0.00793 mm Hg)
  Log Koa (Koawin est  ): 7.468
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.84E-006 
       Octanol/air (Koa) model:  7.21E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000102 
       Mackay model           :  0.000227 
       Octanol/air (Koa) model:  0.000577 

 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): 0.000165 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  52.72
      Log Koc:  1.722 

 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 = 0.725 (BCF = 5.303)
       log Kow used: 1.85 (expkow database)

 Volatilization from Water:
    Henry LC:  5.9E-008 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River: 1.166E+004  hours   (486 days)
    Half-Life from Model Lake : 1.273E+005  hours   (5306 days)

 Removal In Wastewater Treatment:
    Total removal:               2.13  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.03  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       0.376           19.1         1000       
   Water     29              900          1000       
   Soil      70.5            1.8e+003     1000       
   Sediment  0.0954          8.1e+003     0          
     Persistence Time: 1.04e+003 hr




                    

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