ChemSpider 2D Image | p-azobenzenesulfonic acid | C12H10N2O3S

p-azobenzenesulfonic acid

  • Molecular FormulaC12H10N2O3S
  • Average mass262.284 Da
  • Monoisotopic mass262.041199 Da
  • ChemSpider ID16291

  • Double-bond stereo - Double-bond stereo

More details:

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

4-(2-Phenyldiazenyl)benzenesulfonic acid
4-[(E)-Phenyldiazenyl]benzenesulfonic acid [ACD/IUPAC Name]
4-[(E)-Phenyldiazenyl]benzolsulfonsäure [German] [ACD/IUPAC Name]
Acide 4-[(E)-phényldiazényl]benzènesulfonique [French] [ACD/IUPAC Name]
Benzenesulfonic acid, 4-[(E)-2-phenyldiazenyl]- [ACD/Index Name]
p-azobenzenesulfonic acid
P-phenylazobenzene sulfonic acid
[2484-88-0] [RN]
4-(2-PHENYLDIAZEN-1-YL)BENZENESULFONIC ACID
4-(2-phenyldiazenyl)-benzenesulfonic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

749372 [DBID]
NCGC00013014 [DBID]
NCI60_001537 [DBID]
NCIStruc1_000068 [DBID]
NCIStruc2_000318 [DBID]
NSC 1847 [DBID]
NSC1847 [DBID]
NSC-1847 [DBID]
NSC226920 [DBID]

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: 1.628
Molar Refractivity: 69.5±0.5 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.53
ACD/LogD (pH 5.5): -1.81
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.81
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 87 Å2
Polarizability: 27.5±0.5 10-24cm3
Surface Tension: 55.5±7.0 dyne/cm
Molar Volume: 195.8±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) =  0.95

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  434.85  (Adapted Stein & Brown method)
    Melting Pt (deg C):  162.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.73E-010  (Modified Grain method)
    Subcooled liquid VP: 1.73E-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):  1147
       log Kow used: 0.95 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  5.6e+004 mg/L (10 deg C)
        Exper. Ref:  BEILSTEIN

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  40714 mg/L
    Wat Sol (Exper. database match) =  56000.00
       Exper. Ref:  BEILSTEIN

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.87E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.025E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.95  (KowWin est)
  Log Kaw used:  -9.551  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.502
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2852
   Biowin2 (Non-Linear Model)     :   0.0003
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4834  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4430  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0179
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1814
 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):  2.31E-006 Pa (1.73E-008 mm Hg)
  Log Koa (Koawin est  ): 10.502
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.3 
       Octanol/air (Koa) model:  0.0078 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.979 
       Mackay model           :  0.99 
       Octanol/air (Koa) model:  0.384 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.0779 E-12 cm3/molecule-sec
      Half-Life =     9.923 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =   119.078 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.985 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  139.4
      Log Koc:  2.144 

 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: 0.95 (estimated)

 Volatilization from Water:
    Henry LC:  6.87E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.38E+008  hours   (5.751E+006 days)
    Half-Life from Model Lake : 1.506E+009  hours   (6.274E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  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       0.00532         238          1000       
   Water     41.2            900          1000       
   Soil      58.7            1.8e+003     1000       
   Sediment  0.0861          8.1e+003     0          
     Persistence Time: 1.05e+003 hr

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