ChemSpider 2D Image | (5E)-5-(3-Chloro-4,5-diethoxybenzylidene)-3-(2-propyn-1-yl)-1,3-thiazolidine-2,4-dione | C17H16ClNO4S

(5E)-5-(3-Chloro-4,5-diethoxybenzylidene)-3-(2-propyn-1-yl)-1,3-thiazolidine-2,4-dione

  • Molecular FormulaC17H16ClNO4S
  • Average mass365.831 Da
  • Monoisotopic mass365.048859 Da
  • ChemSpider ID1032865

  • Double-bond stereo - Double-bond stereo

More details:

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

(5E)-5-(3-Chlor-4,5-diethoxybenzyliden)-3-(2-propin-1-yl)-1,3-thiazolidin-2,4-dion [German] [ACD/IUPAC Name]
(5E)-5-(3-Chloro-4,5-diethoxybenzylidene)-3-(2-propyn-1-yl)-1,3-thiazolidine-2,4-dione [ACD/IUPAC Name]
(5E)-5-(3-Chloro-4,5-diéthoxybenzylidène)-3-(2-propyn-1-yl)-1,3-thiazolidine-2,4-dione [French] [ACD/IUPAC Name]
2,4-Thiazolidinedione, 5-[(3-chloro-4,5-diethoxyphenyl)methylene]-3-(2-propyn-1-yl)-, (5E)- [ACD/Index Name]
(5E)-5-(3-chloro-4,5-diethoxybenzylidene)-3-(prop-2-yn-1-yl)-1,3-thiazolidine-2,4-dione
(5E)-5-[(3-chloro-4,5-diethoxyphenyl)methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione
432007-47-1 [RN]
5-(3-chloro-4,5-diethoxybenzylidene)-3-(2-propynyl)-1,3-thiazolidine-2,4-dione
5-(3-chloro-4,5-diethoxybenzylidene)-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione
5-(3-Chloro-4,5-diethoxy-benzylidene)-3-prop-2-ynyl-thiazolidine-2,4-dione
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-648/41441557 [DBID]
ZINC01005897 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 506.4±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 77.6±3.0 kJ/mol
    Flash Point: 260.1±32.9 °C
    Index of Refraction: 1.625
    Molar Refractivity: 95.8±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 4.55
    ACD/LogD (pH 5.5): 2.99
    ACD/BCF (pH 5.5): 111.15
    ACD/KOC (pH 5.5): 1014.07
    ACD/LogD (pH 7.4): 2.99
    ACD/BCF (pH 7.4): 111.15
    ACD/KOC (pH 7.4): 1014.07
    Polar Surface Area: 81 Å2
    Polarizability: 38.0±0.5 10-24cm3
    Surface Tension: 56.2±3.0 dyne/cm
    Molar Volume: 270.8±3.0 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) =  3.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  547.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  234.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.44E-012  (Modified Grain method)
    Subcooled liquid VP: 1.72E-009 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):  5.741
       log Kow used: 3.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.56222 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.29E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.915E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.44  (KowWin est)
  Log Kaw used:  -8.029  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.469
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6548
   Biowin2 (Non-Linear Model)     :   0.5732
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0679  (months      )
   Biowin4 (Primary Survey Model) :   3.3088  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1921
   Biowin6 (MITI Non-Linear Model):   0.0178
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4443
 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):  2.29E-007 Pa (1.72E-009 mm Hg)
  Log Koa (Koawin est  ): 11.469
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  13.1 
       Octanol/air (Koa) model:  0.0723 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  0.853 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  77.7933 E-12 cm3/molecule-sec
      Half-Life =     0.137 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.650 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.103000 E-17 cm3/molecule-sec
      Half-Life =     0.545 Days (at 7E11 mol/cm3)
      Half-Life =     13.078 Hrs
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3143
      Log Koc:  3.497 

 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 = 1.948 (BCF = 88.74)
       log Kow used: 3.44 (estimated)

 Volatilization from Water:
    Henry LC:  2.29E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  4.89E+006  hours   (2.038E+005 days)
    Half-Life from Model Lake : 5.335E+007  hours   (2.223E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              11.74  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    11.56  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       0.0601          2.64         1000       
   Water     13.5            1.44e+003    1000       
   Soil      85.4            2.88e+003    1000       
   Sediment  0.998           1.3e+004     0          
     Persistence Time: 1.75e+003 hr

    Click to predict properties on the Chemicalize site


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