ChemSpider 2D Image | 4-ethyl-N-[(1Z)-4-oxo-3-(1H-1,2,4-triazol-3-ylthio)naphthalen-1(4H)-ylidene]benzenesulfonamide | C20H16N4O3S2

4-ethyl-N-[(1Z)-4-oxo-3-(1H-1,2,4-triazol-3-ylthio)naphthalen-1(4H)-ylidene]benzenesulfonamide

  • Molecular FormulaC20H16N4O3S2
  • Average mass424.496 Da
  • Monoisotopic mass424.066376 Da
  • ChemSpider ID18348985

  • Double-bond stereo - Double-bond stereo

More details:

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

4-Éthyl-N-[(1Z)-4-oxo-3-(1H-1,2,4-triazol-3-ylsulfanyl)-1(4H)-naphtalénylidène]benzènesulfonamide [French] [ACD/IUPAC Name]
4-Ethyl-N-[(1Z)-4-oxo-3-(1H-1,2,4-triazol-3-ylsulfanyl)-1(4H)-naphthalenylidene]benzenesulfonamide [ACD/IUPAC Name]
4-Ethyl-N-[(1Z)-4-oxo-3-(1H-1,2,4-triazol-3-ylsulfanyl)-1(4H)-naphthalinyliden]benzolsulfonamid [German] [ACD/IUPAC Name]
4-ethyl-N-[(1Z)-4-oxo-3-(1H-1,2,4-triazol-3-ylthio)naphthalen-1(4H)-ylidene]benzenesulfonamide
Benzenesulfonamide, 4-ethyl-N-[(1Z)-4-oxo-3-(1H-1,2,4-triazol-3-ylthio)-1(4H)-naphthalenylidene]- [ACD/Index Name]
(NE)-4-ethyl-N-[4-oxo-3-(1H-1,2,4-triazol-5-ylsulfanyl)naphthalen-1-ylidene]benzenesulfonamide
(NZ)-4-ethyl-N-[4-oxo-3-(1H-1,2,4-triazol-5-ylsulfanyl)naphthalen-1-ylidene]benzenesulfonamide
1815600-54-4 [RN]
4-ethyl-N-(4-oxo-3-(1H-1,2,4-triazol-3-ylsulfanyl)-1(4H)-naphthalenylidene)benzenesulfonamide
4-ethyl-N-[4-oxo-3-(1H-1,2,4-triazol-5-ylsulfanyl)naphthalen-1-ylidene]benzenesulfonamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MLS000585905 [DBID]
SMR000207686 [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: 657.5±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.0 mmHg at 25°C
    Enthalpy of Vaporization: 96.8±3.0 kJ/mol
    Flash Point: 351.4±34.3 °C
    Index of Refraction: 1.722
    Molar Refractivity: 115.0±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 4.31
    ACD/LogD (pH 5.5): 3.32
    ACD/BCF (pH 5.5): 197.79
    ACD/KOC (pH 5.5): 1531.79
    ACD/LogD (pH 7.4): 3.32
    ACD/BCF (pH 7.4): 194.79
    ACD/KOC (pH 7.4): 1508.55
    Polar Surface Area: 139 Å2
    Polarizability: 45.6±0.5 10-24cm3
    Surface Tension: 62.1±7.0 dyne/cm
    Molar Volume: 290.4±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) =  5.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  640.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  278.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.05E-014  (Modified Grain method)
    Subcooled liquid VP: 6.55E-012 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):  0.05476
       log Kow used: 5.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0036898 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ketones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.24E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.071E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.38  (KowWin est)
  Log Kaw used:  -11.878  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.258
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6070
   Biowin2 (Non-Linear Model)     :   0.0524
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1638  (months      )
   Biowin4 (Primary Survey Model) :   3.1445  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4081
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6896
 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):  8.73E-010 Pa (6.55E-012 mm Hg)
  Log Koa (Koawin est  ): 17.258
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.44E+003 
       Octanol/air (Koa) model:  4.45E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  37.1128 E-12 cm3/molecule-sec
      Half-Life =     0.288 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.458 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.066E+005
      Log Koc:  5.907 

 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 = 2.603 (BCF = 401)
       log Kow used: 5.38 (estimated)

 Volatilization from Water:
    Henry LC:  3.24E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.723E+010  hours   (1.551E+009 days)
    Half-Life from Model Lake : 4.062E+011  hours   (1.692E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              86.57  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    85.83  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       0.0212          6.63         1000       
   Water     4.89            1.44e+003    1000       
   Soil      62              2.88e+003    1000       
   Sediment  33.1            1.3e+004     0          
     Persistence Time: 3.7e+003 hr

    Click to predict properties on the Chemicalize site


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