ChemSpider 2D Image | 3,3′-diaminobenzidine | C12H14N4

3,3′-diaminobenzidine

  • Molecular FormulaC12H14N4
  • Average mass214.266 Da
  • Monoisotopic mass214.121841 Da
  • ChemSpider ID6804

More details:






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

(1,1'-Biphenyl)-3,3',4,4'-tetramine
[1,1'-Biphenyl]-3,3',4,4'-tetramine [ACD/Index Name]
3,3',4,4'-Biphenyltetramin [German] [ACD/IUPAC Name]
3,3',4,4'-Biphenyltetramine [ACD/IUPAC Name]
3,3',4,4'-Biphényltétramine [French] [ACD/IUPAC Name]
3,3′-diaminobenzidine
3,3'-Diaminobenzidine
91-95-2 [RN]
Biphenyl-3,3',4,4'-tetramine
,4,4′
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AI3-52485 [DBID]
BRN 1212988 [DBID]
CCRIS 995 [DBID]
D12384_ALDRICH [DBID]
D4168_SIGMA [DBID]
D4293_SIGMA [DBID]
D4418_SIGMA [DBID]
D8001_SIAL [DBID]
NCIOpen2_003987 [DBID]
NSC 76152 [DBID]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 481.7±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 74.6±3.0 kJ/mol
Flash Point: 282.7±25.6 °C
Index of Refraction: 1.766
Molar Refractivity: 67.8±0.3 cm3
#H bond acceptors: 4
#H bond donors: 8
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 1
ACD/LogP: -0.76
ACD/LogD (pH 5.5): 0.22
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 29.96
ACD/LogD (pH 7.4): 0.27
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 33.47
Polar Surface Area: 104 Å2
Polarizability: 26.9±0.5 10-24cm3
Surface Tension: 76.1±3.0 dyne/cm
Molar Volume: 163.8±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) =  0.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  455.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  191.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.23E-009  (Modified Grain method)
    MP  (exp database):  179 deg C
    Subcooled liquid VP: 3.69E-007 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):  3.098e+004
       log Kow used: 0.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  120 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Anilines (amino-ortho)

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.45E-018  atm-m3/mole
   Group Method:   1.17E-017  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  8.400E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.09  (KowWin est)
  Log Kaw used:  -15.579  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.669
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2895
   Biowin2 (Non-Linear Model)     :   0.0005
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1859  (months      )
   Biowin4 (Primary Survey Model) :   3.1051  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5068
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8478
 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):  4.92E-005 Pa (3.69E-007 mm Hg)
  Log Koa (Koawin est  ): 15.669
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.061 
       Octanol/air (Koa) model:  1.15E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.688 
       Mackay model           :  0.83 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 200.0000 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.642 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.759 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7489
      Log Koc:  3.874 

 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: 0.09 (estimated)

 Volatilization from Water:
    Henry LC:  1.17E-017 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 7.325E+013  hours   (3.052E+012 days)
    Half-Life from Model Lake : 7.991E+014  hours   (3.33E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       4.3e-010        1.28         1000       
   Water     48.6            1.44e+003    1000       
   Soil      51.3            2.88e+003    1000       
   Sediment  0.0956          1.3e+004     0          
     Persistence Time: 1.19e+003 hr




                    

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