ChemSpider 2D Image | (5Z)-5-(1,3-Benzodioxol-5-ylmethylene)-3-[3-oxo-3-(1-pyrrolidinyl)propyl]-2-thioxo-1,3-thiazolidin-4-one | C18H18N2O4S2

(5Z)-5-(1,3-Benzodioxol-5-ylmethylene)-3-[3-oxo-3-(1-pyrrolidinyl)propyl]-2-thioxo-1,3-thiazolidin-4-one

  • Molecular FormulaC18H18N2O4S2
  • Average mass390.477 Da
  • Monoisotopic mass390.070801 Da
  • ChemSpider ID1126384

  • Double-bond stereo - Double-bond stereo

More details:

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

(5Z)-5-(1,3-Benzodioxol-5-ylmethylen)-3-[3-oxo-3-(1-pyrrolidinyl)propyl]-2-thioxo-1,3-thiazolidin-4-on [German] [ACD/IUPAC Name]
(5Z)-5-(1,3-Benzodioxol-5-ylmethylene)-3-[3-oxo-3-(1-pyrrolidinyl)propyl]-2-thioxo-1,3-thiazolidin-4-one [ACD/IUPAC Name]
(5Z)-5-(1,3-Benzodioxol-5-ylméthylène)-3-[3-oxo-3-(1-pyrrolidinyl)propyl]-2-thioxo-1,3-thiazolidin-4-one [French] [ACD/IUPAC Name]
(5Z)-5-(1,3-Benzodioxol-5-ylmethylene)-3-[3-oxo-3-(pyrrolidin-1-yl)propyl]-2-thioxo-1,3-thiazolidin-4-one
4-Thiazolidinone, 5-(1,3-benzodioxol-5-ylmethylene)-3-[3-oxo-3-(1-pyrrolidinyl)propyl]-2-thioxo-, (5Z)- [ACD/Index Name]
(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-3-(3-oxo-3-pyrrolidin-1-ylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one
(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-3-[3-oxo-3-(pyrrolidin-1-yl)propyl]-2-thioxo-1,3-thiazolidin-4-one
5-(2H-benzo[3,4-d]1,3-dioxolen-5-ylmethylene)-3-(3-oxo-3-pyrrolidinylpropyl)-2-thioxo-1,3-thiazolidin-4-one
5-Benzo[1,3]dioxol-5-ylmethylene-3-(3-oxo-3-pyrrolidin-1-yl-propyl)-2-thioxo-thiazolidin-4-one

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

BAS 02769585 [DBID]
ZINC01180382 [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: 589.3±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 87.9±3.0 kJ/mol
Flash Point: 310.2±32.9 °C
Index of Refraction: 1.716
Molar Refractivity: 102.5±0.4 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.25
ACD/LogD (pH 5.5): 1.82
ACD/BCF (pH 5.5): 14.25
ACD/KOC (pH 5.5): 233.07
ACD/LogD (pH 7.4): 1.82
ACD/BCF (pH 7.4): 14.25
ACD/KOC (pH 7.4): 233.07
Polar Surface Area: 116 Å2
Polarizability: 40.6±0.5 10-24cm3
Surface Tension: 80.0±5.0 dyne/cm
Molar Volume: 260.5±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) =  0.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  604.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  261.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.51E-013  (Modified Grain method)
    Subcooled liquid VP: 5.79E-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):  100.6
       log Kow used: 0.27 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.906e+005 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 :   1.75E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.712E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.27  (KowWin est)
  Log Kaw used:  -10.145  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.415
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2872
   Biowin2 (Non-Linear Model)     :   0.0178
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2105  (months      )
   Biowin4 (Primary Survey Model) :   3.6758  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0289
   Biowin6 (MITI Non-Linear Model):   0.0065
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6563
 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):  7.72E-009 Pa (5.79E-011 mm Hg)
  Log Koa (Koawin est  ): 10.415
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  389 
       Octanol/air (Koa) model:  0.00638 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.338 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 288.4689 E-12 cm3/molecule-sec
      Half-Life =     0.037 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.697 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    :  30.88
      Log Koc:  1.490 

 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: 0.27 (estimated)

 Volatilization from Water:
    Henry LC:  1.75E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.611E+008  hours   (2.755E+007 days)
    Half-Life from Model Lake : 7.212E+009  hours   (3.005E+008 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       0.0436          0.758        1000       
   Water     54.1            1.44e+003    1000       
   Soil      45.8            2.88e+003    1000       
   Sediment  0.107           1.3e+004     0          
     Persistence Time: 761 hr

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