ChemSpider 2D Image | 4-Aminobiphenyl | C12H11N

4-Aminobiphenyl

  • Molecular FormulaC12H11N
  • Average mass169.222 Da
  • Monoisotopic mass169.089142 Da
  • ChemSpider ID6835

More details:



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

4-Aminobiphenyl [Wiki]
[1,1'-Biphenyl]-4-amine [ACD/Index Name]
[1,1'-Phenyl]-4-amine
16054949HJ
202-177-1 [EINECS]
4-aminobifenil [Portuguese]
4-Aminobifenyl [Czech]
4-Amino-p-biphenyl
4-Bifenylamin [Czech]
4-Biphenylamin [German] [ACD/IUPAC Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

442402U_SUPELCO [DBID]
46073_RIEDEL [DBID]
A2898_SIGMA [DBID]
AC-907/25014308 [DBID]
AI3-00080 [DBID]
AI3-00124 [DBID]
AIDS018986 [DBID]
AIDS-018986 [DBID]
BRN 0386533 [DBID]
C10998 [DBID]
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  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Colorless crystals with a floral odor. [Note: Turns purple on contact with air.] NIOSH DU8925000
      light brown crystalline solid Oxford University Chemical Safety Data (No longer updated) More details
      Not Available Novochemy [NC-01049]
    • Stability:

      Stable, but slowly reacts with oxygen in the air. Combustible. Incompatiblewith strong oxidizing agents, acids, acid anhydrides, acid chlorides. Oxford University Chemical Safety Data (No longer updated) More details
    • Toxicity:

      ORL-RAT LD50 500 mg kg-1, ORL-RBT LD50 690 mg kg-1, ORL-MUS LD50 205 mg kg-1 Oxford University Chemical Safety Data (No longer updated) More details
    • Safety:

      20/21/22 Novochemy [NC-01049]
      20/21/36/37/39 Novochemy [NC-01049]
      45-22 Alfa Aesar H55424
      53-45 Alfa Aesar H55424
      9 Alfa Aesar H55424
      Danger Alfa Aesar H55424
      GHS07; GHS09 Novochemy [NC-01049]
      H304; H332; H403 Novochemy [NC-01049]
      H350-H302 Alfa Aesar H55424
      P102; P210; P262; P270; P302+P352; P308+P313 Novochemy [NC-01049]
      P281-P264-P301+P312-P308+P313-P405-P501a Alfa Aesar H55424
      R52/53 Novochemy [NC-01049]
      T Abblis Chemicals AB1003557
      Use of this material is banned in many countries. Find an alternative. Oxford University Chemical Safety Data (No longer updated) More details
      Warning Novochemy [NC-01049]
    • First-Aid:

      Eye: Irrigate immediately Skin: Soap wash immediately Breathing: Respiratory support Swallow: Medical attention immediately NIOSH DU8925000
    • Exposure Routes:

      inhalation, skin absorption, ingestion, skin and/or eye contact NIOSH DU8925000
    • Symptoms:

      Headache, dizziness; drowsiness, dyspnea (breathing difficulty); ataxia, lassitude (weakness, exhaustion); methemoglobinemia; urinary burning; acute hemorrhagic cystitis; [potential occupational carci nogen] NIOSH DU8925000
    • Target Organs:

      Bladder, skin Cancer Site [bladder cancer] NIOSH DU8925000
    • Incompatibility:

      Oxidized by air NIOSH DU8925000
    • Personal Protection:

      Skin: Prevent skin contact Eyes: Prevent eye contact Wash skin: When contaminated/Daily Remove: When wet or contaminated Change: Daily Provide: Eyewash, Quick drench NIOSH DU8925000
    • Exposure Limits:

      NIOSH REL : Ca See Appendix A OSHA PEL : [1910.1011] See Appendix B NIOSH DU8925000
    • Chemical Class:

      An aminobiphenyl that is biphenyl substituted by an amino group at position 4. ChEBI CHEBI:1784
  • Gas Chromatography
    • Retention Index (Kovats):

      1679 (estimated with error: 83) NIST Spectra mainlib_27135, replib_27793, replib_133999, replib_187805, replib_244556
    • Retention Index (Lee):

      293.92 (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: 92671; 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
      295.26 (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: 92671; 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
      294.7 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.26 mm; Column length: 30 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 50 C; End T: 300 C; End time: 20 min; Start time: 4 min; CAS no: 92671; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Lee RI; Authors: Rostad, C.E.; Pereira, W.E., Kovats and Lee retention indices determined by gas chromatography/mass spectrometry for organic compounds of environmental interest, J. Hi. Res. Chromatogr. & Chromatogr. Comm., 9, 1986, 328-334.) NIST Spectra nist ri
      298.05 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.30 mm; Column length: 20 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 40 C; End T: 265 C; Start time: 2 min; CAS no: 92671; Active phase: SE-52; Carrier gas: H2; Phase thickness: 0.25 um; Data type: Lee RI; Authors: Vassilaros, D.L.; Kong, R.C.; Later, D.W.; Lee, M.L., Linear retention index system for polycyclic aromatic compounds. Critical evaluation and additional indices, J. Chromatogr., 252, 1982, 1-20.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      1683 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 80 C; End T: 260 C; CAS no: 92671; Active phase: Ultra-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Okumura, T., retention indices of environmental chemicals on methyl silicone capillary column, Journal of Environmental Chemistry (Japan), 1(2), 1991, 333-358.) NIST Spectra nist ri
    • Retention Index (Linear):

      1758 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.26 mm; Column length: 30 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 50 C; End T: 300 C; End time: 20 min; Start time: 4 min; CAS no: 92671; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Rostad, C.E.; Pereira, W.E., Kovats and Lee retention indices determined by gas chromatography/mass spectrometry for organic compounds of environmental interest, J. Hi. Res. Chromatogr. & Chromatogr. Comm., 9, 1986, 328-334.) NIST Spectra nist ri
      2636 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 50 C; End T: 230 C; End time: 60 min; CAS no: 92671; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Shiratsuchi, H.; Shimoda, M.; Imayoshi, K.; Noda, K.; Osajima, Y., Volatile flavor compounds in spray-dried skim milk powder, J. Agric. Food Chem., 42, 1994, 984-988., Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 50 C; End T: 230 C; End time: 60 min; CAS no: 92671; Active phase: DB-Wax; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Shiratsuchi, H.; Shimoda, M.; Imayoshi, K.; Noda, K.; Osajima, Y., Off-flavor compounds in spray-dried skim milk powder, J. Agric. Food Chem., 42, 1994, 1323-1327.) NIST Spectra nist ri

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

Density: 1.1±0.1 g/cm3
Boiling Point: 302.0±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 54.2±3.0 kJ/mol
Flash Point: 152.2±14.6 °C
Index of Refraction: 1.619
Molar Refractivity: 55.1±0.3 cm3
#H bond acceptors: 1
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.77
ACD/LogD (pH 5.5): 2.68
ACD/BCF (pH 5.5): 63.60
ACD/KOC (pH 5.5): 669.32
ACD/LogD (pH 7.4): 2.71
ACD/BCF (pH 7.4): 67.18
ACD/KOC (pH 7.4): 707.11
Polar Surface Area: 26 Å2
Polarizability: 21.8±0.5 10-24cm3
Surface Tension: 44.9±3.0 dyne/cm
Molar Volume: 157.0±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) =  2.84
    Log Kow (Exper. database match) =  2.86
       Exper. Ref:  Martin-Villodre,A et al. (1986)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  326.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  88.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000958  (Modified Grain method)
    MP  (exp database):  53.5 deg C
    BP  (exp database):  302 deg C
    Subcooled liquid VP: 0.00175 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):  223.9
       log Kow used: 2.86 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  128.81 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.46E-007  atm-m3/mole
   Group Method:   1.73E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  9.527E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.86  (exp database)
  Log Kaw used:  -5.224  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.084
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5613
   Biowin2 (Non-Linear Model)     :   0.6219
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7123  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5001  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1250
   Biowin6 (MITI Non-Linear Model):   0.0755
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0824
 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):  0.233 Pa (0.00175 mm Hg)
  Log Koa (Koawin est  ): 8.084
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.29E-005 
       Octanol/air (Koa) model:  2.98E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000464 
       Mackay model           :  0.00103 
       Octanol/air (Koa) model:  0.00238 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  80.2898 E-12 cm3/molecule-sec
      Half-Life =     0.133 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.599 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000746 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1692
      Log Koc:  3.228 

 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 = 1.502 (BCF = 31.78)
       log Kow used: 2.86 (expkow database)

 Volatilization from Water:
    Henry LC:  1.73E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       4404  hours   (183.5 days)
    Half-Life from Model Lake : 4.815E+004  hours   (2006 days)

 Removal In Wastewater Treatment:
    Total removal:               4.67  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.55  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.134           3.2          1000       
   Water     19.7            900          1000       
   Soil      79.8            1.8e+003     1000       
   Sediment  0.331           8.1e+003     0          
     Persistence Time: 1.04e+003 hr




                    

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