ChemSpider 2D Image | Benzidine | C12H12N2

Benzidine

  • Molecular FormulaC12H12N2
  • Average mass184.237 Da
  • Monoisotopic mass184.100052 Da
  • ChemSpider ID6844

More details:



Featured data source



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

[1,1'-Biphenyl]-4,4'-diamine [ACD/Index Name]
4,4'-Biphenyldiamin [German] [ACD/IUPAC Name]
4,4'-Biphenyldiamine [ACD/IUPAC Name]
4,4'-Biphényldiamine [French] [ACD/IUPAC Name]
92-87-5 [RN]
Benzidin [German]
Benzidine [Wiki]
biphenyl-4,4'-diamine
p,p'-Bianiline
(1,1'-Biphenyl)-4,4'-diamine
More...

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

UN 1885 [DBID]
12115_FLUKA [DBID]
46080_RIEDEL [DBID]
48504_SUPELCO [DBID]
AC-907/25014310 [DBID]
AI3-00140 [DBID]
AIDS019171 [DBID]
AIDS-019171 [DBID]
B1883_SIGMA [DBID]
B3503_SIGMA [DBID]
More...
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Grayish-yellow, reddish-gray, or white crystalline powder. [Note: Darkens on exposure to air and light.] NIOSH DC9625000
      white or slightly reddish powder or crystals Oxford University Chemical Safety Data (No longer updated) More details
    • Stability:

      Stable. Combustible. Incompatible with strong oxidizing agents. Oxford University Chemical Safety Data (No longer updated) More details
    • Toxicity:

      ORL-RAT LD50 309 mg kg-1, ORL-RBT LD50 200 mg kg-1, IPN-MUS LD50 110 mg kg-1 Oxford University Chemical Safety Data (No longer updated) More details
    • Safety:

      Danger Biosynth W-204254
      GHS07; GHS08; GHS09 Biosynth W-204254
      H302; H350; H410 Biosynth W-204254
      MARINE POLLUTANT, LIGHT SENSITIVE, TOXIC Matrix Scientific 037429
      P201; P273; P308+P313; P501 Biosynth W-204254
    • First-Aid:

      Eye: Irrigate immediately Skin: Soap wash immediately Breathing: Respiratory support Swallow: Medical attention immediately NIOSH DC9625000
    • Exposure Routes:

      inhalation, skin absorption, ingestion, skin and/or eye contact NIOSH DC9625000
    • Symptoms:

      Hematuria (blood in the urine); secondary anemia from hemolysis; acute cystitis; acute liver disorders; dermatitis; painful, irregular urination; [potential occupational carcinogen] NIOSH DC9625000
    • Target Organs:

      Bladder, skin, kidneys, liver, blood Cancer Site [liver, kidney & bladder cancer] NIOSH DC9625000
    • Incompatibility:

      Red fuming nitric acid NIOSH DC9625000
    • 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 DC9625000
    • Exposure Limits:

      NIOSH REL : Ca See Appendix A See Appendix C OSHA PEL : [1910.1010] See Appendix B See Appendix C NIOSH DC9625000
  • Gas Chromatography
    • Retention Index (Kovats):

      1991 (estimated with error: 83) NIST Spectra mainlib_187325, replib_119965, replib_27140, replib_57035, replib_114971, replib_128968
    • Retention Index (Normal Alkane):

      2070 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column length: 2 m; Column type: Packed; Heat rate: 2.5 K/min; Start T: 120 C; End T: 200 C; CAS no: 92875; Active phase: SE-30; Substrate: Gas Chrom P; Data type: Normal alkane RI; Authors: Marozzi, E.; Gambaro, V.; Saligari, E.; Mariani, R.; Lodi, F., Use of the retention index in gas chromatographic studies of drugs, J. Anal. Toxicol., 6, 1982, 185-192.) NIST Spectra nist ri
      2121.8 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 40C(2min) =>3C/min =>175C (4min) => 3C/min => 240C => 7C/min=>320C(10min); CAS no: 92875; Active phase: HP-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Lacorte, S.; Guiffard, I.; Fraisse, D.; Barcelo, D., Broad spectrum analysis of 109 priority compounds listed in the 76/464/CEE council directive using solid-phase extraction and GC/EI/MS, Anal. Chem., 72, 2000, 1430-1440.) NIST Spectra nist ri
      2111 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Heat rate: 8 K/min; Start T: 50 C; End T: 250 C; End time: 12 min; Start time: 2 min; CAS no: 92875; Active phase: SE-54; Carrier gas: He; Data type: Normal alkane RI; Authors: Harland, B.J.; Cumming, R.I.; Gillings, E., The Kovats indexes of some organic micropollutants on an SE54 capillary column, EUR, I Org. Micropollut. Aquat. Environ., EUR 10388, 1986, 123-127.) NIST Spectra nist ri

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

Density: 1.2±0.1 g/cm3
Boiling Point: 358.7±17.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 60.4±3.0 kJ/mol
Flash Point: 203.5±20.4 °C
Index of Refraction: 1.667
Molar Refractivity: 59.3±0.3 cm3
#H bond acceptors: 2
#H bond donors: 4
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.56
ACD/LogD (pH 5.5): 1.41
ACD/BCF (pH 5.5): 6.68
ACD/KOC (pH 5.5): 129.93
ACD/LogD (pH 7.4): 1.47
ACD/BCF (pH 7.4): 7.72
ACD/KOC (pH 7.4): 150.21
Polar Surface Area: 52 Å2
Polarizability: 23.5±0.5 10-24cm3
Surface Tension: 54.3±3.0 dyne/cm
Molar Volume: 159.3±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) =  1.92
    Log Kow (Exper. database match) =  1.34
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  369.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  125.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.98E-007  (Modified Grain method)
    MP  (exp database):  120 deg C
    BP  (exp database):  401 deg C
    Subcooled liquid VP: 7.86E-006 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):  3765
       log Kow used: 1.34 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  322 mg/L (25 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  264.11 mg/L
    Wat Sol (Exper. database match) =  322.00
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.17E-011  atm-m3/mole
   Group Method:   7.05E-011  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.782E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.34  (exp database)
  Log Kaw used:  -8.675  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.015
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1923
   Biowin2 (Non-Linear Model)     :   0.0316
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5221  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3652  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0856
   Biowin6 (MITI Non-Linear Model):   0.0136
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4830
 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):  0.00105 Pa (7.86E-006 mm Hg)
  Log Koa (Koawin est  ): 10.015
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00286 
       Octanol/air (Koa) model:  0.00254 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0937 
       Mackay model           :  0.186 
       Octanol/air (Koa) model:  0.169 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 153.8048 E-12 cm3/molecule-sec
      Half-Life =     0.070 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.835 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.14 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2740
      Log Koc:  3.438 

 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 = 0.332 (BCF = 2.147)
       log Kow used: 1.34 (expkow database)

 Volatilization from Water:
    Henry LC:  7.05E-011 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.127E+007  hours   (4.697E+005 days)
    Half-Life from Model Lake :  1.23E+008  hours   (5.124E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.93  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.84  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       0.000925        1.67         1000       
   Water     35.9            900          1000       
   Soil      64              1.8e+003     1000       
   Sediment  0.0839          8.1e+003     0          
     Persistence Time: 1.13e+003 hr




                    

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