ChemSpider 2D Image | N-(3-Cyano-4,5,6,7-tetrahydro-benzo[b]thiophen-2-yl)-2-{3-ethyl-2-[(Z)-ethylimino]-4-oxo-thiazolidin-5-yl}-acetamide | C18H22N4O2S2

N-(3-Cyano-4,5,6,7-tetrahydro-benzo[b]thiophen-2-yl)-2-{3-ethyl-2-[(Z)-ethylimino]-4-oxo-thiazolidin-5-yl}-acetamide

  • Molecular FormulaC18H22N4O2S2
  • Average mass390.523 Da
  • Monoisotopic mass390.118408 Da
  • ChemSpider ID11707819

  • Double-bond stereo - Double-bond stereo

More details:

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

5-Thiazolidineacetamide, N-(3-cyano-4,5,6,7-tetrahydrobenzo[b]thien-2-yl)-3-ethyl-2-(ethylimino)-4-oxo-, (2Z)- [ACD/Index Name]
N-(3-Cyan-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[(2Z)-3-ethyl-2-(ethylimino)-4-oxo-1,3-thiazolidin-5-yl]acetamid [German] [ACD/IUPAC Name]
N-(3-Cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[(2Z)-3-ethyl-2-(ethylimino)-4-oxo-1,3-thiazolidin-5-yl]acetamide [ACD/IUPAC Name]
N-(3-Cyano-4,5,6,7-tétrahydro-1-benzothiophén-2-yl)-2-[(2Z)-3-éthyl-2-(éthylimino)-4-oxo-1,3-thiazolidin-5-yl]acétamide [French] [ACD/IUPAC Name]
N-(3-Cyano-4,5,6,7-tetrahydro-benzo[b]thiophen-2-yl)-2-{3-ethyl-2-[(Z)-ethylimino]-4-oxo-thiazolidin-5-yl}-acetamide
(Z)-N-(3-cyano-4,5,6,7-tetrahydrobenzo[b]thiophen-2-yl)-2-(3-ethyl-2-(ethylimino)-4-oxothiazolidin-5-yl)acetamide
2-[2-(azapropylidene)-3-ethyl-4-oxo(1,3-thiazolidin-5-yl)]-N-(3-cyano(4,5,6,7-tetrahydrobenzo[b]thiophen-2-yl))acetamide
469876-35-5 [RN]
N-(3-Cyano-4,5,6,7-tetrahydro-benzo[b]thiophen-2-yl)-2-(3-ethyl-2-ethylimino-4-oxo-thiazolidin-5-yl)-acetamide

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

    Density: 1.4±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.702
    Molar Refractivity: 106.8±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 3.10
    ACD/LogD (pH 5.5): 3.04
    ACD/BCF (pH 5.5): 119.32
    ACD/KOC (pH 5.5): 1066.78
    ACD/LogD (pH 7.4): 3.04
    ACD/BCF (pH 7.4): 119.38
    ACD/KOC (pH 7.4): 1067.29
    Polar Surface Area: 139 Å2
    Polarizability: 42.3±0.5 10-24cm3
    Surface Tension: 58.2±7.0 dyne/cm
    Molar Volume: 275.6±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) =  2.69

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  600.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  259.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2E-013  (Modified Grain method)
    Subcooled liquid VP: 7.31E-011 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):  9.418
       log Kow used: 2.69 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  17.367 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.38E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.094E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.69  (KowWin est)
  Log Kaw used:  -15.249  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.939
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3431
   Biowin2 (Non-Linear Model)     :   0.9997
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0683  (months      )
   Biowin4 (Primary Survey Model) :   3.5600  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0373
   Biowin6 (MITI Non-Linear Model):   0.0068
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8232
 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):  9.75E-009 Pa (7.31E-011 mm Hg)
  Log Koa (Koawin est  ): 17.939
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  308 
       Octanol/air (Koa) model:  2.13E+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 =  57.9807 E-12 cm3/molecule-sec
      Half-Life =     0.184 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.214 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  7370
      Log Koc:  3.867 

 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 = 1.373 (BCF = 23.62)
       log Kow used: 2.69 (estimated)

 Volatilization from Water:
    Henry LC:  1.38E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.395E+013  hours   (3.498E+012 days)
    Half-Life from Model Lake : 9.158E+014  hours   (3.816E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               3.77  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.66  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       1.62e-006       4.43         1000       
   Water     12.7            1.44e+003    1000       
   Soil      87.1            2.88e+003    1000       
   Sediment  0.159           1.3e+004     0          
     Persistence Time: 2.51e+003 hr

    Click to predict properties on the Chemicalize site


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