ChemSpider 2D Image | 4-Aminoazobenzene-4'-sulfonic acid | C12H11N3O3S

4-Aminoazobenzene-4'-sulfonic acid

  • Molecular FormulaC12H11N3O3S
  • Average mass277.299 Da
  • Monoisotopic mass277.052124 Da
  • ChemSpider ID16303

  • Double-bond stereo - Double-bond stereo

More details:

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

104-23-4 [RN]
4-(4-aminophenylazo)benzenesulfonic acid
4-[(4-Aminophenyl)diazenyl]benzenesulfonic acid [ACD/IUPAC Name]
4-[(E)-(4-Aminophenyl)diazenyl]benzenesulfonic acid [ACD/IUPAC Name]
4-[(E)-(4-Aminophenyl)diazenyl]benzolsulfonsäure [German] [ACD/IUPAC Name]
4-Aminoazobenzene-4'-sulfonic acid
Acide 4-[(E)-(4-aminophényl)diazényl]benzènesulfonique [French] [ACD/IUPAC Name]
Benzenesulfonic acid, 4-[(E)-2-(4-aminophenyl)diazenyl]- [ACD/Index Name]
MFCD00035778 [MDL number]
(2R)-Methyl 2-methyl-5-oxocyclopentanecarboxylate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

G5U4TU950K [DBID]
AIDS019570 [DBID]
AIDS-019570 [DBID]
BRN 0753101 [DBID]
C.I. 13011 [DBID]
NSC 4704 [DBID]
NSC163072 [DBID]
NSC4704 [DBID]
UNII:G5U4TU950K [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:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.663
    Molar Refractivity: 71.4±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 3
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.12
    ACD/LogD (pH 5.5): -2.37
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -2.38
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 113 Å2
    Polarizability: 28.3±0.5 10-24cm3
    Surface Tension: 62.5±7.0 dyne/cm
    Molar Volume: 192.6±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) =  0.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  477.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  196.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.41E-011  (Modified Grain method)
    Subcooled liquid VP: 9.08E-010 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):  57.2
       log Kow used: 0.04 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.0666e+005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aromatic Amines-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.43E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.994E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.04  (KowWin est)
  Log Kaw used:  -13.003  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.043
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0838
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2933  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3081  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2285
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5820
 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):  1.21E-007 Pa (9.08E-010 mm Hg)
  Log Koa (Koawin est  ): 13.043
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  24.8 
       Octanol/air (Koa) model:  2.71 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  0.995 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  42.9631 E-12 cm3/molecule-sec
      Half-Life =     0.249 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.987 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  37.74
      Log Koc:  1.577 

 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: 0.04 (estimated)

 Volatilization from Water:
    Henry LC:  2.43E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.012E+011  hours   (1.672E+010 days)
    Half-Life from Model Lake : 4.377E+012  hours   (1.824E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       4.31e-005       5.98         1000       
   Water     45.7            900          1000       
   Soil      54.2            1.8e+003     1000       
   Sediment  0.0887          8.1e+003     0          
     Persistence Time: 982 hr

    Click to predict properties on the Chemicalize site


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