ChemSpider 2D Image | Nitroaniline | C6H6N2O2

Nitroaniline

  • Molecular FormulaC6H6N2O2
  • Average mass138.124 Da
  • Monoisotopic mass138.042923 Da
  • ChemSpider ID7145

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

1-Amino-3-nitrobenzene
3-Aminonitrobenzene
3-Nitroanilin [German] [ACD/IUPAC Name]
3-Nitroaniline [ACD/IUPAC Name]
3-Nitroaniline [French] [ACD/IUPAC Name]
3-NITRO-ANILINE
3-Nitrobenzenamine
3-nitrophenylamine
99-09-2 [RN]
aniline, 3-nitro-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

442392_SUPELCO [DBID]
45989_RIEDEL [DBID]
72670_FLUKA [DBID]
AC-907/25014117 [DBID]
AI3-52474 [DBID]
AIDS019457 [DBID]
AIDS-019457 [DBID]
C.I. 37030 [DBID]
CCRIS 2318 [DBID]
CI 37030 [DBID]
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  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Safety:

      23/24/25-33-52/53 Alfa Aesar A10629
      28-36/37-45-61 Alfa Aesar A10629
      6.1 Alfa Aesar A10629
      Danger Alfa Aesar A10629
      Danger Biosynth W-100051
      DANGER: POISON, causes cyanosis; skin, eye, lung irritation Alfa Aesar A10629
      GHS06; GHS08 Biosynth W-100051
      H301; H311; H331; H373; H412 Biosynth W-100051
      H311-H330-H373-H302-H412 Alfa Aesar A10629
      P260-P304+P340-P320-P330-P361-P405-P501a Alfa Aesar A10629
      P261; P273; P280; P301+P310; P311 Biosynth W-100051
      R23/24/25,R36/37/38,R51 SynQuest 4655-1-V9, 74318
      S13,S22,S24/25,S26,S36/37/39,S45,S61 SynQuest 4655-1-V9, 74318
      T Abblis Chemicals AB1002013
      Toxic/Irritant/Very toxic to aquatic life/Store under inert gas SynQuest 4655-1-V9, 74318
  • Gas Chromatography
    • Retention Index (Kovats):

      1388 (estimated with error: 83) NIST Spectra mainlib_63856, replib_113408, replib_290557, replib_229411
      1446 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 3 m; Column type: Packed; Start T: 180 C; CAS no: 99092; 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: 99092; 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):

      254.17 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 99092; 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
      254.2 (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: 99092; 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):

      1483.9 (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: 1 K/min; Start T: 40 C; End T: 160 C; CAS no: 99092; 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: 307.0±15.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 54.8±3.0 kJ/mol
Flash Point: 139.5±20.4 °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: 1.37
ACD/LogD (pH 5.5): 1.38
ACD/BCF (pH 5.5): 6.62
ACD/KOC (pH 5.5): 134.57
ACD/LogD (pH 7.4): 1.38
ACD/BCF (pH 7.4): 6.62
ACD/KOC (pH 7.4): 134.69
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) =  -1.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  443.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  186.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.9E-010  (Modified Grain method)
    Subcooled liquid VP: 9.23E-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):  1e+006
       log Kow used: -1.31 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  38848 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.08E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.478E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.31  (KowWin est)
  Log Kaw used:  -16.070  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.760
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4476
   Biowin2 (Non-Linear Model)     :   0.2944
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7568  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5386  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1641
   Biowin6 (MITI Non-Linear Model):   0.1211
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2612
 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):  1.23E-006 Pa (9.23E-009 mm Hg)
  Log Koa (Koawin est  ): 14.760
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.44 
       Octanol/air (Koa) model:  141 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.989 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  23.0144 E-12 cm3/molecule-sec
      Half-Life =     0.465 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.577 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.992 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  221.2
      Log Koc:  2.345 

 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: -1.31 (estimated)

 Volatilization from Water:
    Henry LC:  2.08E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  3.32E+014  hours   (1.383E+013 days)
    Half-Life from Model Lake : 3.622E+015  hours   (1.509E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       5.93e-009       11.2         1000       
   Water     39              360          1000       
   Soil      60.9            720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr




                    

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