ChemSpider 2D Image | MFCD05151280 | C19H25N3O2S3

MFCD05151280

  • Molecular FormulaC19H25N3O2S3
  • Average mass423.616 Da
  • Monoisotopic mass423.110901 Da
  • ChemSpider ID4758430

  • Double-bond stereo - Double-bond stereo

More details:

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

(5E)-3-[6-(4-Methyl-1-piperazinyl)-6-oxohexyl]-5-(2-thienylmethylen)-2-thioxo-1,3-thiazolidin-4-on [German] [ACD/IUPAC Name]
(5E)-3-[6-(4-Methyl-1-piperazinyl)-6-oxohexyl]-5-(2-thienylmethylene)-2-thioxo-1,3-thiazolidin-4-one [ACD/IUPAC Name]
(5E)-3-[6-(4-Méthyl-1-pipérazinyl)-6-oxohexyl]-5-(2-thiénylméthylène)-2-thioxo-1,3-thiazolidin-4-one [French] [ACD/IUPAC Name]
(5E)-3-[6-(4-Methylpiperazin-1-yl)-6-oxohexyl]-5-(2-thienylmethylene)-2-thioxo-1,3-thiazolidin-4-one
4-Thiazolidinone, 3-[6-(4-methyl-1-piperazinyl)-6-oxohexyl]-5-(2-thienylmethylene)-2-thioxo-, (5E)- [ACD/Index Name]
MFCD05151280
(5E)-3-[6-(4-methylpiperazin-1-yl)-6-oxohexyl]-2-sulfanylidene-5-[(thiophen-2-yl)methylidene]-1,3-thiazolidin-4-one
(E)-3-(6-(4-methylpiperazin-1-yl)-6-oxohexyl)-5-(thiophen-2-ylmethylene)-2-thioxothiazolidin-4-one
3-[6-(4-Methyl-piperazin-1-yl)-6-oxo-hexyl]-5-thiophen-2-ylmethylene-2-thioxo-thiazolidin-4-one
3-[6-(4-methylpiperazinyl)-6-oxohexyl]-5-(2-thienylmethylene)-2-thioxo-1,3-thiazolidin-4-one
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.4±0.1 g/cm3
Boiling Point: 596.6±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 88.9±3.0 kJ/mol
Flash Point: 314.6±32.9 °C
Index of Refraction: 1.670
Molar Refractivity: 117.0±0.4 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 2.14
ACD/LogD (pH 5.5): 0.70
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 14.04
ACD/LogD (pH 7.4): 1.93
ACD/BCF (pH 7.4): 16.36
ACD/KOC (pH 7.4): 240.71
Polar Surface Area: 129 Å2
Polarizability: 46.4±0.5 10-24cm3
Surface Tension: 69.0±5.0 dyne/cm
Molar Volume: 313.3±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) =  1.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  628.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  272.76  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.43E-014  (Modified Grain method)
    Subcooled liquid VP: 1.3E-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):  93.26
       log Kow used: 1.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  26525 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.57E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.452E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.60  (KowWin est)
  Log Kaw used:  -12.979  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.579
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7609
   Biowin2 (Non-Linear Model)     :   0.5382
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8998  (months      )
   Biowin4 (Primary Survey Model) :   3.3594  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0224
   Biowin6 (MITI Non-Linear Model):   0.0051
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.1640
 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):  1.73E-009 Pa (1.3E-011 mm Hg)
  Log Koa (Koawin est  ): 14.579
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.73E+003 
       Octanol/air (Koa) model:  93.1 
   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 = 182.0061 E-12 cm3/molecule-sec
      Half-Life =     0.059 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.705 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    :  1.23E+004
      Log Koc:  4.090 

 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 = 0.535 (BCF = 3.425)
       log Kow used: 1.60 (estimated)

 Volatilization from Water:
    Henry LC:  2.57E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.689E+011  hours   (1.954E+010 days)
    Half-Life from Model Lake : 5.115E+012  hours   (2.131E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               2.01  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.91  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       0.00282         1.27         1000       
   Water     32.7            1.44e+003    1000       
   Soil      67.2            2.88e+003    1000       
   Sediment  0.0892          1.3e+004     0          
     Persistence Time: 1.51e+003 hr

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