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ChemSpider 2D Image | 4,4′-biphenylbisdiazonium | C12H8N4

4,4′-biphenylbisdiazonium

  • Molecular FormulaC12H8N4
  • Average mass208.218 Da
  • Monoisotopic mass208.073792 Da
  • ChemSpider ID167292

  • Charge - Charge

More details:

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

[1,1'-Biphenyl]-4,4'-bis(diazonium) [ACD/Index Name]
4,4′-biphenylbisdiazonium
4,4'-Biphenylbis(diazonium) [ACD/IUPAC Name]
4,4'-Biphenylbis(diazonium) [German] [ACD/IUPAC Name]
4,4'-Biphénylbis(diazonium) [French] [ACD/IUPAC Name]
(1,1'-Biphenyl)-4,4'-bis(diazonium)
5957-03-9 [RN]
BDB
Bis-diazotized benzidine

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density:
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations:
ACD/LogP:
ACD/LogD (pH 5.5):
ACD/BCF (pH 5.5):
ACD/KOC (pH 5.5):
ACD/LogD (pH 7.4):
ACD/BCF (pH 7.4):
ACD/KOC (pH 7.4):
Polar Surface Area: 56 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  4.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  695.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  304.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.65E-016  (Modified Grain method)
    Subcooled liquid VP: 2.18E-013 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):  5.891
       log Kow used: 4.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  298.49 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.44E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.674E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.48  (KowWin est)
  Log Kaw used:  -3.741  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.221
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1809
   Biowin2 (Non-Linear Model)     :   0.0227
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4691  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3306  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1662
   Biowin6 (MITI Non-Linear Model):   0.0088
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9207
 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):  2.91E-011 Pa (2.18E-013 mm Hg)
  Log Koa (Koawin est  ): 8.221
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.03E+005 
       Octanol/air (Koa) model:  4.08E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.00326 

 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): 1 (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 = 2.752 (BCF = 564.8)
       log Kow used: 4.48 (estimated)

 Volatilization from Water:
    Henry LC:  4.44E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      191.8  hours   (7.99 days)
    Half-Life from Model Lake :       2213  hours   (92.2 days)

 Removal In Wastewater Treatment:
    Total removal:              55.04  percent
    Total biodegradation:        0.51  percent
    Total sludge adsorption:    54.42  percent
    Total to Air:                0.11  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0614          1.67         1000       
   Water     14.6            900          1000       
   Soil      74.9            1.8e+003     1000       
   Sediment  10.4            8.1e+003     0          
     Persistence Time: 1.22e+003 hr

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