ChemSpider 2D Image | N-(1,1-Dioxidotetrahydro-3-thiophenyl)-N-ethyl-4-[(5E)-4-oxo-5-(2-thienylmethylene)-2-thioxo-1,3-thiazolidin-3-yl]butanamide | C18H22N2O4S4

N-(1,1-Dioxidotetrahydro-3-thiophenyl)-N-ethyl-4-[(5E)-4-oxo-5-(2-thienylmethylene)-2-thioxo-1,3-thiazolidin-3-yl]butanamide

  • Molecular FormulaC18H22N2O4S4
  • Average mass458.638 Da
  • Monoisotopic mass458.046234 Da
  • ChemSpider ID18476620

  • Double-bond stereo - Double-bond stereo

More details:

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

3-Thiazolidinebutanamide, N-ethyl-4-oxo-N-(tetrahydro-1,1-dioxido-3-thienyl)-5-(2-thienylmethylene)-2-thioxo-, (5E)- [ACD/Index Name]
N-(1,1-Dioxidotetrahydro-3-thiophenyl)-N-ethyl-4-[(5E)-4-oxo-5-(2-thienylmethylen)-2-thioxo-1,3-thiazolidin-3-yl]butanamid [German] [ACD/IUPAC Name]
N-(1,1-Dioxidotetrahydro-3-thiophenyl)-N-ethyl-4-[(5E)-4-oxo-5-(2-thienylmethylene)-2-thioxo-1,3-thiazolidin-3-yl]butanamide [ACD/IUPAC Name]
N-(1,1-Dioxydotétrahydro-3-thiophényl)-N-éthyl-4-[(5E)-4-oxo-5-(2-thiénylméthylène)-2-thioxo-1,3-thiazolidin-3-yl]butanamide [French] [ACD/IUPAC Name]
(E)-N-(1,1-dioxidotetrahydrothiophen-3-yl)-N-ethyl-4-(4-oxo-5-(thiophen-2-ylmethylene)-2-thioxothiazolidin-3-yl)butanamide
900134-47-6 [RN]
N-(1,1-dioxo-1λ6-thiolan-3-yl)-N-ethyl-4-[(5E)-4-oxo-2-sulfanylidene-5-[(thiophen-2-yl)methylidene]-1,3-thiazolidin-3-yl]butanamide
N-(1,1-Dioxo-tetrahydro-1λ*6*-thiophen-3-yl)-N-ethyl-4-(4-oxo-5-thiophen-2-ylmethylene-2-thioxo-thiazolidin-3-yl)-butyramide

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

Density: 1.5±0.1 g/cm3
Boiling Point: 696.2±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 102.0±3.0 kJ/mol
Flash Point: 374.8±34.3 °C
Index of Refraction: 1.679
Molar Refractivity: 117.2±0.4 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 0.66
ACD/LogD (pH 5.5): 1.07
ACD/BCF (pH 5.5): 3.85
ACD/KOC (pH 5.5): 91.35
ACD/LogD (pH 7.4): 1.07
ACD/BCF (pH 7.4): 3.85
ACD/KOC (pH 7.4): 91.35
Polar Surface Area: 169 Å2
Polarizability: 46.5±0.5 10-24cm3
Surface Tension: 75.2±5.0 dyne/cm
Molar Volume: 310.4±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) =  0.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  681.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  297.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.83E-016  (Modified Grain method)
    Subcooled liquid VP: 5.24E-013 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):  615.4
       log Kow used: 0.39 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  19686 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Thiophenes
       Thiazolidinones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.40E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.736E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.39  (KowWin est)
  Log Kaw used:  -13.745  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.135
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9495
   Biowin2 (Non-Linear Model)     :   0.8675
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0772  (months      )
   Biowin4 (Primary Survey Model) :   3.5969  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0985
   Biowin6 (MITI Non-Linear Model):   0.0020
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9557
 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):  6.99E-011 Pa (5.24E-013 mm Hg)
  Log Koa (Koawin est  ): 14.135
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.29E+004 
       Octanol/air (Koa) model:  33.5 
   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 = 105.1992 E-12 cm3/molecule-sec
      Half-Life =     0.102 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.220 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec
      Half-Life =     0.546 Days (at 7E11 mol/cm3)
      Half-Life =     13.097 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    :  4050
      Log Koc:  3.607 

 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: 0.39 (estimated)

 Volatilization from Water:
    Henry LC:  4.4E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.85E+012  hours   (1.187E+011 days)
    Half-Life from Model Lake : 3.109E+013  hours   (1.295E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  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       0.0162          2.06         1000       
   Water     48.6            1.44e+003    1000       
   Soil      51.3            2.88e+003    1000       
   Sediment  0.0967          1.3e+004     0          
     Persistence Time: 1.11e+003 hr

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