ChemSpider 2D Image | 2-(5-Chloro-2-thienyl)-3-(2-methoxyethyl)-1,3-thiazolidin-4-one | C10H12ClNO2S2

2-(5-Chloro-2-thienyl)-3-(2-methoxyethyl)-1,3-thiazolidin-4-one

  • Molecular FormulaC10H12ClNO2S2
  • Average mass277.791 Da
  • Monoisotopic mass276.999786 Da
  • ChemSpider ID3036109

More details:

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

2-(5-Chlor-2-thienyl)-3-(2-methoxyethyl)-1,3-thiazolidin-4-on [German] [ACD/IUPAC Name]
2-(5-Chloro-2-thienyl)-3-(2-methoxyethyl)-1,3-thiazolidin-4-one [ACD/IUPAC Name]
2-(5-Chloro-2-thiényl)-3-(2-méthoxyéthyl)-1,3-thiazolidin-4-one [French] [ACD/IUPAC Name]
4-Thiazolidinone, 2-(5-chloro-2-thienyl)-3-(2-methoxyethyl)- [ACD/Index Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 445.4±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 70.3±3.0 kJ/mol
Flash Point: 223.2±28.7 °C
Index of Refraction: 1.601
Molar Refractivity: 69.1±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.08
ACD/LogD (pH 5.5): 2.39
ACD/BCF (pH 5.5): 38.43
ACD/KOC (pH 5.5): 474.19
ACD/LogD (pH 7.4): 2.39
ACD/BCF (pH 7.4): 38.43
ACD/KOC (pH 7.4): 474.19
Polar Surface Area: 83 Å2
Polarizability: 27.4±0.5 10-24cm3
Surface Tension: 50.8±3.0 dyne/cm
Molar Volume: 201.8±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) =  1.47

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  400.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  165.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.92E-007  (Modified Grain method)
    Subcooled liquid VP: 8.21E-006 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):  911.5
       log Kow used: 1.47 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6630.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.51E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.171E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.47  (KowWin est)
  Log Kaw used:  -8.734  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.204
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2957
   Biowin2 (Non-Linear Model)     :   0.0244
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3158  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4773  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1457
   Biowin6 (MITI Non-Linear Model):   0.0350
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6967
 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):  0.00109 Pa (8.21E-006 mm Hg)
  Log Koa (Koawin est  ): 10.204
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00274 
       Octanol/air (Koa) model:  0.00393 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0901 
       Mackay model           :  0.18 
       Octanol/air (Koa) model:  0.239 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  89.2110 E-12 cm3/molecule-sec
      Half-Life =     0.120 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.439 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.135 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  253.6
      Log Koc:  2.404 

 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 = 0.434 (BCF = 2.716)
       log Kow used: 1.47 (estimated)

 Volatilization from Water:
    Henry LC:  4.51E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.164E+007  hours   (9.015E+005 days)
    Half-Life from Model Lake :  2.36E+008  hours   (9.835E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.96  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.87  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       0.000585        2.88         1000       
   Water     33.5            900          1000       
   Soil      66.4            1.8e+003     1000       
   Sediment  0.0833          8.1e+003     0          
     Persistence Time: 1.18e+003 hr

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