ChemSpider 2D Image | 4-[(E)-{4-[(E)-Phenyldiazenyl]phenyl}diazenyl]benzoic acid | C19H14N4O2

4-[(E)-{4-[(E)-Phenyldiazenyl]phenyl}diazenyl]benzoic acid

  • Molecular FormulaC19H14N4O2
  • Average mass330.340 Da
  • Monoisotopic mass330.111664 Da
  • ChemSpider ID113678

  • Double-bond stereo - Double-bond stereo

More details:

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

4-[(E)-{4-[(E)-Phenyldiazenyl]phenyl}diazenyl]benzoesäure [German] [ACD/IUPAC Name]
4-[(E)-{4-[(E)-Phenyldiazenyl]phenyl}diazenyl]benzoic acid [ACD/IUPAC Name]
Acide 4-[(E)-{4-[(E)-phényldiazényl]phényl}diazényl]benzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 4-[(E)-2-[4-[(E)-2-phenyldiazenyl]phenyl]diazenyl]- [ACD/Index Name]
102932-21-8 [RN]
4-(4/'-azophenylazo)benzoate
4-(4'-Azophenylazo)benzoate

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

Density: 1.2±0.1 g/cm3
Boiling Point: 564.2±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 89.2±3.0 kJ/mol
Flash Point: 295.0±25.9 °C
Index of Refraction: 1.644
Molar Refractivity: 96.4±0.5 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 5.37
ACD/LogD (pH 5.5): 3.72
ACD/BCF (pH 5.5): 152.28
ACD/KOC (pH 5.5): 410.08
ACD/LogD (pH 7.4): 2.42
ACD/BCF (pH 7.4): 7.64
ACD/KOC (pH 7.4): 20.57
Polar Surface Area: 87 Å2
Polarizability: 38.2±0.5 10-24cm3
Surface Tension: 51.7±7.0 dyne/cm
Molar Volume: 266.3±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) =  6.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  497.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  200.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.53E-010  (Modified Grain method)
    Subcooled liquid VP: 3.22E-008 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):  0.01818
       log Kow used: 6.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.016934 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 :   8.08E-013  atm-m3/mole
   Group Method:   3.79E-013  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.083E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.11  (KowWin est)
  Log Kaw used:  -10.481  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.591
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4116
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9783  (months      )
   Biowin4 (Primary Survey Model) :   3.2782  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1214
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0792
 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):  4.29E-006 Pa (3.22E-008 mm Hg)
  Log Koa (Koawin est  ): 16.591
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.699 
       Octanol/air (Koa) model:  9.57E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.962 
       Mackay model           :  0.982 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.6107 E-12 cm3/molecule-sec
      Half-Life =     6.640 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    79.686 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.972 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2021
      Log Koc:  3.306 

 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 = 1.750 (BCF = 56.23)
       log Kow used: 6.11 (estimated)

 Volatilization from Water:
    Henry LC:  3.79E-013 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 2.808E+009  hours   (1.17E+008 days)
    Half-Life from Model Lake : 3.063E+010  hours   (1.276E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              92.57  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.80  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       3.59e-005       159          1000       
   Water     2.15            1.44e+003    1000       
   Soil      48.7            2.88e+003    1000       
   Sediment  49.1            1.3e+004     0          
     Persistence Time: 5.4e+003 hr

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