ChemSpider 2D Image | 4-{(E)-[4-Amino-2-(methylsulfanyl)phenyl]diazenyl}benzenesulfonamide | C13H14N4O2S2

4-{(E)-[4-Amino-2-(methylsulfanyl)phenyl]diazenyl}benzenesulfonamide

  • Molecular FormulaC13H14N4O2S2
  • Average mass322.406 Da
  • Monoisotopic mass322.055817 Da
  • ChemSpider ID358003

  • Double-bond stereo - Double-bond stereo

More details:

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

4-{(E)-[4-Amino-2-(methylsulfanyl)phenyl]diazenyl}benzenesulfonamide [ACD/IUPAC Name]
4-{(E)-[4-Amino-2-(méthylsulfanyl)phényl]diazényl}benzènesulfonamide [French] [ACD/IUPAC Name]
4-{(E)-[4-Amino-2-(methylsulfanyl)phenyl]diazenyl}benzolsulfonamid [German] [ACD/IUPAC Name]
Benzenesulfonamide, 4-[(E)-2-[4-amino-2-(methylthio)phenyl]diazenyl]- [ACD/Index Name]
4-((E)-4-Amino-2-methylsulfanyl-phenylazo)-benzenesulfonamide
4-(4-amino-2-methylsulfanyl-phenylazo)benzenesulfonamide
4-(4-Amino-2-methylsulfanyl-phenylazo)-benzenesulfonamide
CHEMBL17161

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

NCI60_041225 [DBID]
NSC720349 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 576.2±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 86.3±3.0 kJ/mol
Flash Point: 302.3±32.9 °C
Index of Refraction: 1.689
Molar Refractivity: 84.7±0.5 cm3
#H bond acceptors: 6
#H bond donors: 4
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.72
ACD/LogD (pH 5.5): 2.73
ACD/BCF (pH 5.5): 69.94
ACD/KOC (pH 5.5): 727.77
ACD/LogD (pH 7.4): 2.73
ACD/BCF (pH 7.4): 69.55
ACD/KOC (pH 7.4): 723.72
Polar Surface Area: 145 Å2
Polarizability: 33.6±0.5 10-24cm3
Surface Tension: 62.5±7.0 dyne/cm
Molar Volume: 221.8±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) =  2.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  501.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  213.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.58E-010  (Modified Grain method)
    Subcooled liquid VP: 2.58E-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):  46.8
       log Kow used: 2.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  54.531 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.19E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.339E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.17  (KowWin est)
  Log Kaw used:  -12.313  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.483
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1185
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0514  (months      )
   Biowin4 (Primary Survey Model) :   3.2214  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3926
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1893
 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):  3.44E-006 Pa (2.58E-008 mm Hg)
  Log Koa (Koawin est  ): 14.483
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.872 
       Octanol/air (Koa) model:  74.6 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.969 
       Mackay model           :  0.986 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 201.0608 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.638 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.978 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1518
      Log Koc:  3.181 

 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: 2.17 (estimated)

 Volatilization from Water:
    Henry LC:  1.19E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.834E+010  hours   (3.681E+009 days)
    Half-Life from Model Lake : 9.637E+011  hours   (4.016E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               2.44  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.34  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       3.87e-006       1.28         1000       
   Water     19.7            1.44e+003    1000       
   Soil      80.2            2.88e+003    1000       
   Sediment  0.0975          1.3e+004     0          
     Persistence Time: 2.06e+003 hr

Click to predict properties on the Chemicalize site


Advertisement