ChemSpider 2D Image | 4,4'-Azoxydibenzoic acid | C14H10N2O5

4,4'-Azoxydibenzoic acid

  • Molecular FormulaC14H10N2O5
  • Average mass286.240 Da
  • Monoisotopic mass286.058960 Da
  • ChemSpider ID61769

  • Double-bond stereo - Double-bond stereo

More details:

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

4,4'-Azoxydibenzoic acid
4-[(Z)-(4-Carboxyphenyl)-NNO-azoxy]benzoesäure [German] [ACD/IUPAC Name]
4-[(Z)-(4-Carboxyphenyl)-NNO-azoxy]benzoic acid [ACD/IUPAC Name]
582-69-4 [RN]
Acide 4-[(Z)-(4-carboxyphényl)-NNO-azoxy]benzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 4,4'-[(Z)-1-oxido-1,2-diazenediyl]bis- [ACD/Index Name]
(Z)-BIS(4-CARBOXYPHENYL)DIAZEN-1-IUM-1-OLATE
115325-88-7 [RN]
4,4' - Azoxydibenzoic acid
4,4'-Azobisbenzoic acid N-oxide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AI3-08891 [DBID]
NSC 24947 [DBID]
NSC24947 [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: 562.5±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 89.0±3.0 kJ/mol
    Flash Point: 294.0±32.9 °C
    Index of Refraction: 1.641
    Molar Refractivity: 73.2±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 4.05
    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: 116 Å2
    Polarizability: 29.0±0.5 10-24cm3
    Surface Tension: 61.2±7.0 dyne/cm
    Molar Volume: 202.9±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) =  -1.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  664.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  289.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.54E-018  (Modified Grain method)
    Subcooled liquid VP: 1.32E-015 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):  4.859e+004
       log Kow used: -1.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11.335 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 :   6.21E-025  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.198E-023 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.12  (KowWin est)
  Log Kaw used:  -22.595  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.475
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9645
   Biowin2 (Non-Linear Model)     :   0.9776
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7401  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4488  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6680
   Biowin6 (MITI Non-Linear Model):   0.5839
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1661
 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):  1.76E-013 Pa (1.32E-015 mm Hg)
  Log Koa (Koawin est  ): 21.475
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.7E+007 
       Octanol/air (Koa) model:  7.33E+008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.4051 E-12 cm3/molecule-sec
      Half-Life =     7.612 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    91.344 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    :  1397
      Log Koc:  3.145 

 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: -1.12 (estimated)

 Volatilization from Water:
    Henry LC:  6.21E-025 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.598E+021  hours   (6.658E+019 days)
    Half-Life from Model Lake : 1.743E+022  hours   (7.263E+020 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       1.24e-008       183          1000       
   Water     46.4            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0891          8.1e+003     0          
     Persistence Time: 973 hr

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