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Search term: CJKUGLHRPLKUNW-MHWRWJLKSA-N (Found by InChIKey (full match))
ChemSpider 2D Image | (5E)-5-(2-Chlorobenzylidene)-3-{[(2-methoxyphenyl)amino]methyl}-1,3-thiazolidine-2,4-dione | C18H15ClN2O3S

(5E)-5-(2-Chlorobenzylidene)-3-{[(2-methoxyphenyl)amino]methyl}-1,3-thiazolidine-2,4-dione

  • Molecular FormulaC18H15ClN2O3S
  • Average mass374.841 Da
  • Monoisotopic mass374.049194 Da
  • ChemSpider ID1685575

  • Double-bond stereo - Double-bond stereo

More details:

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

(5E)-5-(2-Chlorbenzyliden)-3-{[(2-methoxyphenyl)amino]methyl}-1,3-thiazolidin-2,4-dion [German] [ACD/IUPAC Name]
(5E)-5-(2-Chlorobenzylidene)-3-{[(2-methoxyphenyl)amino]methyl}-1,3-thiazolidine-2,4-dione [ACD/IUPAC Name]
(5E)-5-(2-Chlorobenzylidène)-3-{[(2-méthoxyphényl)amino]méthyl}-1,3-thiazolidine-2,4-dione [French] [ACD/IUPAC Name]
2,4-Thiazolidinedione, 5-[(2-chlorophenyl)methylene]-3-[[(2-methoxyphenyl)amino]methyl]-, (5E)- [ACD/Index Name]
5607-87-4 [RN]
Ambcb5607874

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

ZINC04982480 [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: 552.0±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 83.2±3.0 kJ/mol
Flash Point: 287.6±32.9 °C
Index of Refraction: 1.710
Molar Refractivity: 101.9±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.18
ACD/LogD (pH 5.5): 3.85
ACD/BCF (pH 5.5): 492.22
ACD/KOC (pH 5.5): 2939.54
ACD/LogD (pH 7.4): 3.85
ACD/BCF (pH 7.4): 493.68
ACD/KOC (pH 7.4): 2948.28
Polar Surface Area: 84 Å2
Polarizability: 40.4±0.5 10-24cm3
Surface Tension: 66.6±3.0 dyne/cm
Molar Volume: 260.9±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) =  3.47

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  578.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  249.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.46E-013  (Modified Grain method)
    Subcooled liquid VP: 2.61E-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):  4.732
       log Kow used: 3.47 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.0726 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.80E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.860E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.47  (KowWin est)
  Log Kaw used:  -8.133  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.603
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2848
   Biowin2 (Non-Linear Model)     :   0.0182
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9711  (months      )
   Biowin4 (Primary Survey Model) :   3.1103  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2376
   Biowin6 (MITI Non-Linear Model):   0.0009
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5565
 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):  3.48E-008 Pa (2.61E-010 mm Hg)
  Log Koa (Koawin est  ): 11.603
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  86.2 
       Octanol/air (Koa) model:  0.0984 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.887 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 116.9470 E-12 cm3/molecule-sec
      Half-Life =     0.091 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.098 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    :  3554
      Log Koc:  3.551 

 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 = 1.974 (BCF = 94.23)
       log Kow used: 3.47 (estimated)

 Volatilization from Water:
    Henry LC:  1.8E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.297E+006  hours   (2.624E+005 days)
    Half-Life from Model Lake :  6.87E+007  hours   (2.862E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              12.37  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    12.19  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       0.0481          1.88         1000       
   Water     13.9            1.44e+003    1000       
   Soil      85              2.88e+003    1000       
   Sediment  1.11            1.3e+004     0          
     Persistence Time: 1.69e+003 hr

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