ChemSpider 2D Image | 4-{(E)-[4-(Methylsulfanyl)benzylidene]amino}benzenesulfonamide | C14H14N2O2S2

4-{(E)-[4-(Methylsulfanyl)benzylidene]amino}benzenesulfonamide

  • Molecular FormulaC14H14N2O2S2
  • Average mass306.403 Da
  • Monoisotopic mass306.049683 Da
  • ChemSpider ID689985

  • Double-bond stereo - Double-bond stereo

More details:

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

4-({(E)-[4-(methylsulfanyl)phenyl]methylidene}amino)benzenesulfonamide
4-{(E)-[4-(Methylsulfanyl)benzyliden]amino}benzolsulfonamid [German] [ACD/IUPAC Name]
4-{(E)-[4-(Methylsulfanyl)benzylidene]amino}benzenesulfonamide [ACD/IUPAC Name]
4-{(E)-[4-(Méthylsulfanyl)benzylidène]amino}benzènesulfonamide [French] [ACD/IUPAC Name]
Benzenesulfonamide, 4-[[(1E)-[4-(methylthio)phenyl]methylene]amino]- [ACD/Index Name]
(E)-4-((4-(methylthio)benzylidene)amino)benzenesulfonamide
197905-93-4 [RN]
4-({(1E)-[4-(methylthio)phenyl]methylene}amino)benzenesulfonamide
4-[(1E)-2-(4-methylthiophenyl)-1-azavinyl]benzenesulfonamide
4-[(4-Methylsulfanyl-benzylidene)-amino]-benzenesulfonamide
More...

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

BIM-0014398.P001 [DBID]
CBMicro_014360 [DBID]
ZINC00288488 [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: 521.8±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 79.5±3.0 kJ/mol
    Flash Point: 269.4±32.9 °C
    Index of Refraction: 1.632
    Molar Refractivity: 84.3±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.31
    ACD/LogD (pH 5.5): 2.43
    ACD/BCF (pH 5.5): 41.26
    ACD/KOC (pH 5.5): 498.89
    ACD/LogD (pH 7.4): 2.43
    ACD/BCF (pH 7.4): 41.24
    ACD/KOC (pH 7.4): 498.53
    Polar Surface Area: 106 Å2
    Polarizability: 33.4±0.5 10-24cm3
    Surface Tension: 52.1±7.0 dyne/cm
    Molar Volume: 236.4±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) =  2.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  456.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  185.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.9E-009  (Modified Grain method)
    Subcooled liquid VP: 3.32E-007 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):  155
       log Kow used: 2.18 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  45.208 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Schiff Bases

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.25E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.795E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.18  (KowWin est)
  Log Kaw used:  -8.036  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.216
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6017
   Biowin2 (Non-Linear Model)     :   0.2072
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5221  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4057  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1430
   Biowin6 (MITI Non-Linear Model):   0.0062
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0262
 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):  4.43E-005 Pa (3.32E-007 mm Hg)
  Log Koa (Koawin est  ): 10.216
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0678 
       Octanol/air (Koa) model:  0.00404 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.71 
       Mackay model           :  0.844 
       Octanol/air (Koa) model:  0.244 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  18.5853 E-12 cm3/molecule-sec
      Half-Life =     0.576 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.906 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.777 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.856E+004
      Log Koc:  4.768 

 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 = 0.978 (BCF = 9.511)
       log Kow used: 2.18 (estimated)

 Volatilization from Water:
    Henry LC:  2.25E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.555E+006  hours   (1.898E+005 days)
    Half-Life from Model Lake : 4.969E+007  hours   (2.07E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               2.45  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.35  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       0.00862         13.8         1000       
   Water     20.1            900          1000       
   Soil      79.8            1.8e+003     1000       
   Sediment  0.098           8.1e+003     0          
     Persistence Time: 1.5e+003 hr

    Click to predict properties on the Chemicalize site


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