ChemSpider 2D Image | (5Z)-3-(4-Chlorophenyl)-5-[(5-methyl-2-furyl)methylene]-1,3-thiazolidine-2,4-dione | C15H10ClNO3S

(5Z)-3-(4-Chlorophenyl)-5-[(5-methyl-2-furyl)methylene]-1,3-thiazolidine-2,4-dione

  • Molecular FormulaC15H10ClNO3S
  • Average mass319.763 Da
  • Monoisotopic mass319.006989 Da
  • ChemSpider ID1124582

  • Double-bond stereo - Double-bond stereo

More details:

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

(5Z)-3-(4-Chlorophenyl)-5-[(5-methyl-2-furyl)methylene]-1,3-thiazolidine-2,4-dione [ACD/IUPAC Name]
(5Z)-3-(4-Chlorophényl)-5-[(5-méthyl-2-furyl)méthylène]-1,3-thiazolidine-2,4-dione [French] [ACD/IUPAC Name]
(5Z)-3-(4-Chlorphenyl)-5-[(5-methyl-2-furyl)methylen]-1,3-thiazolidin-2,4-dion [German] [ACD/IUPAC Name]
2,4-Thiazolidinedione, 3-(4-chlorophenyl)-5-[(5-methyl-2-furanyl)methylene]-, (5Z)- [ACD/Index Name]
(5Z)-3-(4-chlorophenyl)-5-[(5-methylfuran-2-yl)methylidene]-1,3-thiazolidine-2,4-dione
3-(4-Chloro-phenyl)-5-(5-methyl-furan-2-ylmethylene)-thiazolidine-2,4-dione

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

ZINC01177780 [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: 464.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 72.6±3.0 kJ/mol
Flash Point: 234.6±31.5 °C
Index of Refraction: 1.697
Molar Refractivity: 82.9±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 4.53
ACD/LogD (pH 5.5): 3.47
ACD/BCF (pH 5.5): 255.77
ACD/KOC (pH 5.5): 1841.40
ACD/LogD (pH 7.4): 3.47
ACD/BCF (pH 7.4): 255.77
ACD/KOC (pH 7.4): 1841.40
Polar Surface Area: 76 Å2
Polarizability: 32.9±0.5 10-24cm3
Surface Tension: 65.3±3.0 dyne/cm
Molar Volume: 215.2±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) =  3.32

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  513.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  218.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.07E-010  (Modified Grain method)
    Subcooled liquid VP: 1.25E-008 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):  13.82
       log Kow used: 3.32 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.3415 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.39E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.258E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.32  (KowWin est)
  Log Kaw used:  -4.746  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.066
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4676
   Biowin2 (Non-Linear Model)     :   0.0488
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2111  (months      )
   Biowin4 (Primary Survey Model) :   3.1525  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1360
   Biowin6 (MITI Non-Linear Model):   0.0028
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5841
 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):  1.67E-006 Pa (1.25E-008 mm Hg)
  Log Koa (Koawin est  ): 8.066
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.8 
       Octanol/air (Koa) model:  2.86E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.985 
       Mackay model           :  0.993 
       Octanol/air (Koa) model:  0.00228 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 133.5782 E-12 cm3/molecule-sec
      Half-Life =     0.080 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.961 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
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.989 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2237
      Log Koc:  3.350 

 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 = 1.854 (BCF = 71.4)
       log Kow used: 3.32 (estimated)

 Volatilization from Water:
    Henry LC:  4.39E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       2387  hours   (99.44 days)
    Half-Life from Model Lake : 2.619E+004  hours   (1091 days)

 Removal In Wastewater Treatment:
    Total removal:               9.56  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:     9.38  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0455          1.68         1000       
   Water     14.5            1.44e+003    1000       
   Soil      84.7            2.88e+003    1000       
   Sediment  0.791           1.3e+004     0          
     Persistence Time: 1.64e+003 hr

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