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ChemSpider 2D Image | 2,2'-Azodiphenol | C12H10N2O2

2,2'-Azodiphenol

  • Molecular FormulaC12H10N2O2
  • Average mass214.220 Da
  • Monoisotopic mass214.074234 Da
  • ChemSpider ID10725475

  • Double-bond stereo - Double-bond stereo

More details:

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

2,2'-(E)-Diazene-1,2-diyldiphenol
2,2'-[(E)-1,2-Diazendiyl]diphenol [German] [ACD/IUPAC Name]
2,2'-[(E)-1,2-Diazenediyl]diphenol [ACD/IUPAC Name]
2,2'-[(E)-1,2-Diazènediyl]diphénol [French] [ACD/IUPAC Name]
2,2′-dihydroxyazobenzene
2,2'-azobisphenol
2,2'-Azodiphenol
2,2'-Dihydroxyazobenzene
2050-14-8 [RN]
218-082-3 [EINECS]
More...

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

MFCD00002182 [DBID]
301787_ALDRICH [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 400.8±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 67.7±3.0 kJ/mol
Flash Point: 257.4±13.8 °C
Index of Refraction: 1.618
Molar Refractivity: 60.6±0.5 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.19
ACD/LogD (pH 5.5): 2.77
ACD/BCF (pH 5.5): 75.51
ACD/KOC (pH 5.5): 768.45
ACD/LogD (pH 7.4): 2.70
ACD/BCF (pH 7.4): 63.93
ACD/KOC (pH 7.4): 650.59
Polar Surface Area: 65 Å2
Polarizability: 24.0±0.5 10-24cm3
Surface Tension: 49.8±7.0 dyne/cm
Molar Volume: 172.8±7.0 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) =  4.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  370.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  133.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.74E-008  (Modified Grain method)
    MP  (exp database):  173 deg C
    Subcooled liquid VP: 2.98E-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):  6.745
       log Kow used: 4.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1235.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.59E-013  atm-m3/mole
   Group Method:   2.34E-013  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.653E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.55  (KowWin est)
  Log Kaw used:  -11.187  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.737
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6353
   Biowin2 (Non-Linear Model)     :   0.0016
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5382  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5653  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2231
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2341
 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):  0.000397 Pa (2.98E-006 mm Hg)
  Log Koa (Koawin est  ): 15.737
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00755 
       Octanol/air (Koa) model:  1.34E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.214 
       Mackay model           :  0.377 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  26.6937 E-12 cm3/molecule-sec
      Half-Life =     0.401 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.808 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.295 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5342
      Log Koc:  3.728 

 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 = 1.000 (BCF = 10)
       log Kow used: 4.55 (estimated)

 Volatilization from Water:
    Henry LC:  2.34E-013 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 3.662E+009  hours   (1.526E+008 days)
    Half-Life from Model Lake : 3.995E+010  hours   (1.665E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              58.63  percent
    Total biodegradation:        0.54  percent
    Total sludge adsorption:    58.09  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       2.96e-006       9.62         1000       
   Water     9.87            900          1000       
   Soil      81.8            1.8e+003     1000       
   Sediment  8.3             8.1e+003     0          
     Persistence Time: 2.01e+003 hr

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