ChemSpider 2D Image | 4,4′-azodibenzoic acid | C14H10N2O4

4,4′-azodibenzoic acid

  • Molecular FormulaC14H10N2O4
  • Average mass270.240 Da
  • Monoisotopic mass270.064056 Da
  • ChemSpider ID10987

  • Double-bond stereo - Double-bond stereo

More details:

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

(E)-Azobenzene-4,4'-dicarboxylic acid
4,4'-(E)-diazene-1,2-diyldibenzoic acid
4,4'-[(E)-1,2-Diazendiyl]dibenzoesäure [German] [ACD/IUPAC Name]
4,4'-[(E)-1,2-Diazenediyl]dibenzoic acid [ACD/IUPAC Name]
4,4′-azodibenzoic acid
4-[(1E)-2-(4-carboxyphenyl)diazen-1-yl]benzoic acid
586-91-4 [RN]
71987-42-3 [RN]
Acide 4,4'-[(E)-1,2-diazènediyl]dibenzoïque [French] [ACD/IUPAC Name]
Azobenzene-4,4'-dicarboxylic Acid
More...

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

AG-690/12764367 [DBID]
BAS 00336974 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 541.2±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 86.2±3.0 kJ/mol
Flash Point: 281.1±25.9 °C
Index of Refraction: 1.635
Molar Refractivity: 71.5±0.5 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.91
ACD/LogD (pH 5.5): 0.74
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.86
ACD/LogD (pH 7.4): -0.09
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 99 Å2
Polarizability: 28.3±0.5 10-24cm3
Surface Tension: 56.7±7.0 dyne/cm
Molar Volume: 199.5±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) =  3.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  465.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  196.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.16E-009  (Modified Grain method)
    Subcooled liquid VP: 2.02E-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):  3.312
       log Kow used: 3.87 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.8166 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.96E-015  atm-m3/mole
   Group Method:   1.12E-015  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.393E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.87  (KowWin est)
  Log Kaw used:  -12.613  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.483
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7308
   Biowin2 (Non-Linear Model)     :   0.0147
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4773  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4205  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6820
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6038
 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):  2.69E-005 Pa (2.02E-007 mm Hg)
  Log Koa (Koawin est  ): 16.483
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.111 
       Octanol/air (Koa) model:  7.46E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.801 
       Mackay model           :  0.899 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.4616 E-12 cm3/molecule-sec
      Half-Life =     7.318 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    87.817 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.85 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  845.2
      Log Koc:  2.927 

 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: 3.87 (estimated)

 Volatilization from Water:
    Henry LC:  1.12E-015 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 8.594E+011  hours   (3.581E+010 days)
    Half-Life from Model Lake : 9.375E+012  hours   (3.906E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              24.50  percent
    Total biodegradation:        0.28  percent
    Total sludge adsorption:    24.23  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       5.49e-008       176          1000       
   Water     11.1            900          1000       
   Soil      87              1.8e+003     1000       
   Sediment  1.93            8.1e+003     0          
     Persistence Time: 1.87e+003 hr

Click to predict properties on the Chemicalize site


Advertisement