ChemSpider 2D Image | 4-{[(1Z)-3-(1,3-Benzodioxol-5-yl)-3-oxo-1-propen-1-yl]amino}-N-(5-ethyl-1,3,4-thiadiazol-2-yl)benzenesulfonamide | C20H18N4O5S2

4-{[(1Z)-3-(1,3-Benzodioxol-5-yl)-3-oxo-1-propen-1-yl]amino}-N-(5-ethyl-1,3,4-thiadiazol-2-yl)benzenesulfonamide

  • Molecular FormulaC20H18N4O5S2
  • Average mass458.511 Da
  • Monoisotopic mass458.071869 Da
  • ChemSpider ID4502906

  • Double-bond stereo - Double-bond stereo

More details:

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

4-{[(1Z)-3-(1,3-Benzodioxol-5-yl)-3-oxo-1-propen-1-yl]amino}-N-(5-ethyl-1,3,4-thiadiazol-2-yl)benzenesulfonamide [ACD/IUPAC Name]
4-{[(1Z)-3-(1,3-Benzodioxol-5-yl)-3-oxo-1-propén-1-yl]amino}-N-(5-éthyl-1,3,4-thiadiazol-2-yl)benzènesulfonamide [French] [ACD/IUPAC Name]
4-{[(1Z)-3-(1,3-Benzodioxol-5-yl)-3-oxo-1-propen-1-yl]amino}-N-(5-ethyl-1,3,4-thiadiazol-2-yl)benzolsulfonamid [German] [ACD/IUPAC Name]
Benzenesulfonamide, 4-[[(1Z)-3-(1,3-benzodioxol-5-yl)-3-oxo-1-propen-1-yl]amino]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)- [ACD/Index Name]
1-(2H-benzo[3,4-d]1,3-dioxolen-5-yl)(2Z)-3-[(4-{[(5-ethyl(1,3,4-thiadiazol-2-y l))amino]sulfonyl}phenyl)amino]prop-2-en-1-one
332353-25-0 [RN]
4-[[(Z)-3-(1,3-benzodioxol-5-yl)-3-oxoprop-1-enyl]amino]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)benzenesulfonamide
4-{[3-(1,3-benzodioxol-5-yl)-3-oxo-1-propenyl]amino}-N-(5-ethyl-1,3,4-thiadiazol-2-yl)benzenesulfonamide
AC1NT63D
AKOS000608954
More...

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

AG-690/13705970 [DBID]
BAS 01357756 [DBID]
BIM-0012443.P001 [DBID]
ZINC08441500 [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: 667.1±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.0 mmHg at 25°C
    Enthalpy of Vaporization: 98.1±3.0 kJ/mol
    Flash Point: 357.3±34.3 °C
    Index of Refraction: 1.683
    Molar Refractivity: 115.3±0.4 cm3
    #H bond acceptors: 9
    #H bond donors: 2
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 2.69
    ACD/LogD (pH 5.5): 1.78
    ACD/BCF (pH 5.5): 8.88
    ACD/KOC (pH 5.5): 103.93
    ACD/LogD (pH 7.4): 0.60
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 6.93
    Polar Surface Area: 156 Å2
    Polarizability: 45.7±0.5 10-24cm3
    Surface Tension: 77.1±3.0 dyne/cm
    Molar Volume: 304.0±3.0 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) =  0.84

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  649.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  282.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.2E-015  (Modified Grain method)
    Subcooled liquid VP: 3.67E-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):  251.6
       log Kow used: 0.84 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  35.285 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.43E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.247E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.84  (KowWin est)
  Log Kaw used:  -16.853  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.693
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3377
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9363  (months      )
   Biowin4 (Primary Survey Model) :   2.9676  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.6607
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4188
 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):  4.89E-010 Pa (3.67E-012 mm Hg)
  Log Koa (Koawin est  ): 17.693
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.13E+003 
       Octanol/air (Koa) model:  1.21E+005 
   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 = 207.3122 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 208.9082 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.619 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.614 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     5.272500 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     5.360000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     5.216 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     5.131 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   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    :  64.36
      Log Koc:  1.809 

 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: 0.84 (estimated)

 Volatilization from Water:
    Henry LC:  3.43E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.655E+015  hours   (1.523E+014 days)
    Half-Life from Model Lake : 3.987E+016  hours   (1.661E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       1.84e-006       1            1000       
   Water     45              1.44e+003    1000       
   Soil      55              2.88e+003    1000       
   Sediment  0.0934          1.3e+004     0          
     Persistence Time: 1.25e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement