Found 125 results

Search term: MF = 'C_{19}H_{13}Cl_{2}NO_{3}S'
ChemSpider 2D Image | (5Z)-5-[4-(Allyloxy)-3-chlorobenzylidene]-3-(3-chlorophenyl)-1,3-thiazolidine-2,4-dione | C19H13Cl2NO3S

(5Z)-5-[4-(Allyloxy)-3-chlorobenzylidene]-3-(3-chlorophenyl)-1,3-thiazolidine-2,4-dione

  • Molecular FormulaC19H13Cl2NO3S
  • Average mass406.282 Da
  • Monoisotopic mass404.999329 Da
  • ChemSpider ID1414375

  • Double-bond stereo - Double-bond stereo

More details:

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

(5Z)-5-[4-(Allyloxy)-3-chlorbenzyliden]-3-(3-chlorphenyl)-1,3-thiazolidin-2,4-dion [German] [ACD/IUPAC Name]
(5Z)-5-[4-(Allyloxy)-3-chlorobenzylidene]-3-(3-chlorophenyl)-1,3-thiazolidine-2,4-dione [ACD/IUPAC Name]
(5Z)-5-[4-(Allyloxy)-3-chlorobenzylidène]-3-(3-chlorophényl)-1,3-thiazolidine-2,4-dione [French] [ACD/IUPAC Name]
2,4-Thiazolidinedione, 3-(3-chlorophenyl)-5-[[3-chloro-4-(2-propen-1-yloxy)phenyl]methylene]-, (5Z)- [ACD/Index Name]
(5Z)-3-(3-chlorophenyl)-5-[(3-chloro-4-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
(5Z)-3-(3-chlorophenyl)-5-[3-chloro-4-(prop-2-en-1-yloxy)benzylidene]-1,3-thiazolidine-2,4-dione
428831-50-9 [RN]
5-(4-Allyloxy-3-chloro-benzylidene)-3-(3-chloro-phenyl)-thiazolidine-2,4-dione
AC1LXWL7
AKOS000404340
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-989/40683465 [DBID]
ZINC02164791 [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: 570.7±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 85.6±3.0 kJ/mol
    Flash Point: 298.9±32.9 °C
    Index of Refraction: 1.684
    Molar Refractivity: 106.4±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 5.75
    ACD/LogD (pH 5.5): 5.31
    ACD/BCF (pH 5.5): 6341.53
    ACD/KOC (pH 5.5): 18331.68
    ACD/LogD (pH 7.4): 5.31
    ACD/BCF (pH 7.4): 6341.53
    ACD/KOC (pH 7.4): 18331.68
    Polar Surface Area: 72 Å2
    Polarizability: 42.2±0.5 10-24cm3
    Surface Tension: 61.1±3.0 dyne/cm
    Molar Volume: 280.2±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) =  4.97

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  586.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  253.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.38E-013  (Modified Grain method)
    Subcooled liquid VP: 1.64E-010 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):  0.1593
       log Kow used: 4.97 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0043644 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Imides
       Vinyl/Allyl Ethers
       Thiazolidinones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.29E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.805E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.97  (KowWin est)
  Log Kaw used:  -6.029  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.999
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3212
   Biowin2 (Non-Linear Model)     :   0.0105
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8300  (months      )
   Biowin4 (Primary Survey Model) :   3.0080  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1573
   Biowin6 (MITI Non-Linear Model):   0.0010
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7266
 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):  2.19E-008 Pa (1.64E-010 mm Hg)
  Log Koa (Koawin est  ): 10.999
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  137 
       Octanol/air (Koa) model:  0.0245 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.662 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  77.0498 E-12 cm3/molecule-sec
      Half-Life =     0.139 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.666 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     3.300000 E-17 cm3/molecule-sec
      Half-Life =     0.347 Days (at 7E11 mol/cm3)
      Half-Life =      8.335 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    :  1.02E+004
      Log Koc:  4.009 

 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 = 3.127 (BCF = 1341)
       log Kow used: 4.97 (estimated)

 Volatilization from Water:
    Henry LC:  2.29E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.154E+004  hours   (2147 days)
    Half-Life from Model Lake : 5.624E+005  hours   (2.343E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              76.73  percent
    Total biodegradation:        0.67  percent
    Total sludge adsorption:    76.06  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       0.0444          2.38         1000       
   Water     8.79            1.44e+003    1000       
   Soil      66              2.88e+003    1000       
   Sediment  25.1            1.3e+004     0          
     Persistence Time: 2.27e+003 hr

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