ChemSpider 2D Image | 4-{(E)-[4-(Dimethylamino)phenyl]diazenyl}benzenesulfonothioic O-acid | C14H15N3O2S2

4-{(E)-[4-(Dimethylamino)phenyl]diazenyl}benzenesulfonothioic O-acid

  • Molecular FormulaC14H15N3O2S2
  • Average mass Da
  • Monoisotopic mass Da
  • ChemSpider ID5289308

  • Double-bond stereo - Double-bond stereo

More details:

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

4-{(E)-[4-(Dimethylamino)phenyl]diazenyl}benzenesulfonothioic O-acid [ACD/IUPAC Name]
4-{(E)-[4-(Dimethylamino)phenyl]diazenyl}benzolsulfonothio-O-säure [German] [ACD/IUPAC Name]
Benzenesulfonothioic acid, 4-[(E)-2-[4-(dimethylamino)phenyl]diazenyl]- [ACD/Index Name]
O-Acide de 4-{(E)-[4-(diméthylamino)phényl]diazényl}benzènesulfonothioïque [French] [ACD/IUPAC Name]
4-((4-(Dimethylamino)phenyl)azo)benzenesulfonothioic acid
98211-68-8 [RN]
Benzenesulfonothioic acid, 4-((4-(dimethylamino)phenyl)azo)-
Dab thiosulfonate
dimethylaminoazobenzene-4-thiosulfonate

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

No predicted properties have been calculated for this compound.

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  1.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  461.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  178.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.22E-011  (Modified Grain method)
    Subcooled liquid VP: 2.82E-009 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):  369.2
       log Kow used: 1.13 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  18.914 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   Incomplete
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.270E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Can Not Estimate (can not calculate HenryLC)

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1474
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9337  (months      )
   Biowin4 (Primary Survey Model) :   3.0432  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3082
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1614
 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):  3.76E-007 Pa (2.82E-009 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.98 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 149.3896 E-12 cm3/molecule-sec
      Half-Life =     0.072 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.859 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  64.96
      Log Koc:  1.813 

 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 = 1.000 (BCF = 10)
       log Kow used: 1.13 (estimated)

 Volatilization from Water:
    Henry LC:  8.27E-014 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River: 1.269E+010  hours   (5.288E+008 days)
    Half-Life from Model Lake : 1.385E+011  hours   (5.769E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.90  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.81  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       0.000325        1.72         1000       
   Water     41.5            1.44e+003    1000       
   Soil      58.4            2.88e+003    1000       
   Sediment  0.0916          1.3e+004     0          
     Persistence Time: 1.32e+003 hr

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