ChemSpider 2D Image | 3-[(5Z)-5-(1,3-Benzodioxol-5-ylmethylene)-4-oxo-2-thioxo-1,3-thiazolidin-3-yl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)propanamide | C18H16N4O4S3

3-[(5Z)-5-(1,3-Benzodioxol-5-ylmethylene)-4-oxo-2-thioxo-1,3-thiazolidin-3-yl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)propanamide

  • Molecular FormulaC18H16N4O4S3
  • Average mass448.539 Da
  • Monoisotopic mass448.033356 Da
  • ChemSpider ID1272613

  • Double-bond stereo - Double-bond stereo

More details:

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

3-[(5Z)-5-(1,3-Benzodioxol-5-ylmethylen)-4-oxo-2-thioxo-1,3-thiazolidin-3-yl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)propanamid [German] [ACD/IUPAC Name]
3-[(5Z)-5-(1,3-Benzodioxol-5-ylmethylene)-4-oxo-2-thioxo-1,3-thiazolidin-3-yl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)propanamide [ACD/IUPAC Name]
3-[(5Z)-5-(1,3-Benzodioxol-5-ylméthylène)-4-oxo-2-thioxo-1,3-thiazolidin-3-yl]-N-(5-éthyl-1,3,4-thiadiazol-2-yl)propanamide [French] [ACD/IUPAC Name]
3-Thiazolidinepropanamide, 5-(1,3-benzodioxol-5-ylmethylene)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-oxo-2-thioxo-, (5Z)- [ACD/Index Name]
3-(5-Benzo[1,3]dioxol-5-ylmethylene-4-oxo-2-thioxo-thiazolidin-3-yl)-N-(5-ethyl-[1,3,4]thiadiazol-2-yl)-propionamide
3-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)propanamide
3-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-2-thioxo-1,3-thiazolidin-3-yl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)propanamide
3-[5-(1,3-Benzodioxol-5-ylmethylene)-4-oxo-2-thioxo-1,3-thiazolidin-3-yl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)propanamide [ACD/IUPAC Name]
3-[5-(2H-benzo[3,4-d]1,3-dioxolen-5-ylmethylene)-4-oxo-2-thioxo(1,3-thiazolidin-3-yl)]-N-(5-ethyl(1,3,4-thiadiazol-2-yl))propanamide

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

Density: 1.6±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.736
Molar Refractivity: 113.5±0.4 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.40
ACD/LogD (pH 5.5): 2.00
ACD/BCF (pH 5.5): 19.45
ACD/KOC (pH 5.5): 291.17
ACD/LogD (pH 7.4): 2.00
ACD/BCF (pH 7.4): 19.41
ACD/KOC (pH 7.4): 290.61
Polar Surface Area: 179 Å2
Polarizability: 45.0±0.5 10-24cm3
Surface Tension: 93.4±5.0 dyne/cm
Molar Volume: 282.5±5.0 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) =  0.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  742.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  325.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.95E-018  (Modified Grain method)
    Subcooled liquid VP: 1.23E-014 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):  52.84
       log Kow used: 0.18 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  99520 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.09E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.529E-020 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.18  (KowWin est)
  Log Kaw used:  -14.351  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.531
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3143
   Biowin2 (Non-Linear Model)     :   0.0139
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0074  (months      )
   Biowin4 (Primary Survey Model) :   3.5235  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2780
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3777
 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):  1.64E-012 Pa (1.23E-014 mm Hg)
  Log Koa (Koawin est  ): 14.531
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.83E+006 
       Octanol/air (Koa) model:  83.4 
   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 = 267.4325 E-12 cm3/molecule-sec
      Half-Life =     0.040 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    28.796 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     5.360000 E-17 cm3/molecule-sec
      Half-Life =     0.214 Days (at 7E11 mol/cm3)
      Half-Life =      5.131 Hrs
   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    :  10
      Log Koc:  1.000 

 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: 0.18 (estimated)

 Volatilization from Water:
    Henry LC:  1.09E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.138E+013  hours   (4.74E+011 days)
    Half-Life from Model Lake : 1.241E+014  hours   (5.171E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       0.0417          0.809        1000       
   Water     53.7            1.44e+003    1000       
   Soil      46.2            2.88e+003    1000       
   Sediment  0.106           1.3e+004     0          
     Persistence Time: 788 hr

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