4-Aminobiphenyl

Experimental data
Predicted - ACD/Labs
Predicted - EPISuite
Predicted - ChemAxon
Predicted - Mcule

Experimental Physico-chemical Properties

Experimental Flash Point:

Experimental Solubility:

Slight NIOSH DU8925000
Experimental Density:

1.16 g/mL Wikidata Q229922

Predicted Physico-chemical Properties
- Predicted Melting Point:
  
  53 °C J&K Scientific 196117

Miscellaneous

Safety:

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:

Target Organs:

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

Oxidized by air NIOSH DU8925000

Personal Protection:

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, https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:1784

Gas Chromatography

Retention Index (Kovats):

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

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):

Retention Index (Linear):

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

Click to predict properties on the Chemicalize site

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More details:

Experimental Melting Point:

Experimental Boiling Point:

Experimental Flash Point:

Experimental Solubility:

Experimental Density:

Predicted Melting Point:

Appearance:

Stability:

Toxicity:

Safety:

First-Aid:

Exposure Routes:

Symptoms:

Target Organs:

Incompatibility:

Personal Protection:

Exposure Limits:

Chemical Class:

Retention Index (Kovats):

Retention Index (Lee):

Retention Index (Normal Alkane):

Retention Index (Linear):

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