ChemSpider 2D Image | 3-[(4-anilinophenyl)diazenyl]benzene-1-sulfonic acid | C18H15N3O3S

3-[(4-anilinophenyl)diazenyl]benzene-1-sulfonic acid

  • Molecular FormulaC18H15N3O3S
  • Average mass353.395 Da
  • Monoisotopic mass353.083405 Da
  • ChemSpider ID11006

  • Double-bond stereo - Double-bond stereo

More details:

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

3-[(4-anilinophenyl)diazenyl]benzene-1-sulfonic acid
3-[(E)-(4-Anilinophenyl)diazenyl]benzenesulfonic acid [ACD/IUPAC Name]
3-[(E)-(4-Anilinophenyl)diazenyl]benzolsulfonsäure [German] [ACD/IUPAC Name]
3-[2-[4-(Phenylamino)phenyl]diazenyl]benzenesulfonic acid
4005-68-9 [RN]
Acide 3-[(E)-(4-anilinophényl)diazényl]benzènesulfonique [French] [ACD/IUPAC Name]
Benzenesulfonic acid, 3-[(E)-2-[4-(phenylamino)phenyl]diazenyl]- [ACD/Index Name]
[4005-68-9] [RN]
1-(4-Phenylaminobenzene-1-azo)benzene-3-sulfonic acid
11363 Yellow
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CI 13065 [DBID]
NSC7337 [DBID]
NSC9292 [DBID]
  • Miscellaneous

    • Chemical Class:

      A member of the class of azobenzenes that is azobenzene in which one of the phenyl groups is substituted at the <ital>para</ital> position by an anilino group, while the other is substituted at a <ita l>meta</ital> position by a sulfo group. The monosodium salt is the biological stain 'metanil yellow'. ChEBI CHEBI:87240
      A member of the class of azobenzenes that is azobenzene in which one of the phenyl groups is substituted at the para position by an anilino group, while the other is substituted at a meta position by a sulfo group. The monosodium salt is the biological stain 'metanil yellow'. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:87240, CHEBI:87240

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

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.647
Molar Refractivity: 97.6±0.5 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.81
ACD/LogD (pH 5.5): -0.65
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.65
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 100 Å2
Polarizability: 38.7±0.5 10-24cm3
Surface Tension: 55.0±7.0 dyne/cm
Molar Volume: 268.5±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) =  2.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  540.69  (Adapted Stein & Brown method)
    Melting Pt (deg C):  231.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.27E-014  (Modified Grain method)
    Subcooled liquid VP: 1.05E-011 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):  0.2611
       log Kow used: 2.25 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1034.4 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 :   1.34E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.117E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.25  (KowWin est)
  Log Kaw used:  -13.261  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.511
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0080
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1471  (months      )
   Biowin4 (Primary Survey Model) :   3.2032  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4138
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8410
 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):  1.4E-009 Pa (1.05E-011 mm Hg)
  Log Koa (Koawin est  ): 15.511
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.14E+003 
       Octanol/air (Koa) model:  796 
   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 = 200.1400 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.641 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    :  1590
      Log Koc:  3.202 

 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: 2.25 (estimated)

 Volatilization from Water:
    Henry LC:  1.34E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.214E+011  hours   (3.422E+010 days)
    Half-Life from Model Lake :  8.96E+012  hours   (3.734E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               2.55  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.46  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       0.00108         1.28         1000       
   Water     18.4            1.44e+003    1000       
   Soil      81.5            2.88e+003    1000       
   Sediment  0.103           1.3e+004     0          
     Persistence Time: 2.11e+003 hr

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