ChemSpider 2D Image | 2-(4-Chlorophenoxy)-1-(2-thioxo-3-thiazolidinyl)ethanone | C11H10ClNO2S2

2-(4-Chlorophenoxy)-1-(2-thioxo-3-thiazolidinyl)ethanone

  • Molecular FormulaC11H10ClNO2S2
  • Average mass287.786 Da
  • Monoisotopic mass286.984131 Da
  • ChemSpider ID9055980

More details:

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

123529-83-9 [RN]
2-(4-Chlorophenoxy)-1-(2-thioxo-1,3-thiazolidin-3-yl)ethanone [ACD/IUPAC Name]
2-(4-Chlorophénoxy)-1-(2-thioxo-1,3-thiazolidin-3-yl)éthanone [French] [ACD/IUPAC Name]
2-(4-Chlorophenoxy)-1-(2-thioxo-3-thiazolidinyl)ethanone
2-(4-Chlorphenoxy)-1-(2-thioxo-1,3-thiazolidin-3-yl)ethanon [German] [ACD/IUPAC Name]
Ethanone, 2-(4-chlorophenoxy)-1-(2-thioxo-3-thiazolidinyl)- [ACD/Index Name]
2-(4-chlorophenoxy)-1-(2-sulfanylidene-1,3-thiazolidin-3-yl)ethan-1-one
2-(4-chlorophenoxy)-1-(2-sulfanylidene-1,3-thiazolidin-3-yl)ethanone
2-(4-Chloro-phenoxy)-1-(2-thioxo-thiazolidin-3-yl)-ethanone
AGN-PC-0NC5GP
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.5±0.1 g/cm3
    Boiling Point: 429.9±51.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 68.5±3.0 kJ/mol
    Flash Point: 213.8±30.4 °C
    Index of Refraction: 1.684
    Molar Refractivity: 73.6±0.4 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 1.63
    ACD/LogD (pH 5.5): 2.37
    ACD/BCF (pH 5.5): 37.14
    ACD/KOC (pH 5.5): 462.69
    ACD/LogD (pH 7.4): 2.37
    ACD/BCF (pH 7.4): 37.14
    ACD/KOC (pH 7.4): 462.69
    Polar Surface Area: 87 Å2
    Polarizability: 29.2±0.5 10-24cm3
    Surface Tension: 71.1±5.0 dyne/cm
    Molar Volume: 193.7±5.0 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) =  1.58

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  442.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  180.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.79E-008  (Modified Grain method)
    Subcooled liquid VP: 7.5E-007 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):  641.6
       log Kow used: 1.58 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2623.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.73E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.056E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.58  (KowWin est)
  Log Kaw used:  -7.150  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.730
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7702
   Biowin2 (Non-Linear Model)     :   0.8637
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2443  (months      )
   Biowin4 (Primary Survey Model) :   3.5497  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3058
   Biowin6 (MITI Non-Linear Model):   0.0824
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5518
 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):  0.0001 Pa (7.5E-007 mm Hg)
  Log Koa (Koawin est  ): 8.730
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.03 
       Octanol/air (Koa) model:  0.000132 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.52 
       Mackay model           :  0.706 
       Octanol/air (Koa) model:  0.0104 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  36.0010 E-12 cm3/molecule-sec
      Half-Life =     0.297 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.565 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.613 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  193.2
      Log Koc:  2.286 

 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 = 0.520 (BCF = 3.309)
       log Kow used: 1.58 (estimated)

 Volatilization from Water:
    Henry LC:  1.73E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.741E+005  hours   (2.392E+004 days)
    Half-Life from Model Lake : 6.263E+006  hours   (2.61E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               2.00  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.91  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       0.033           7.13         1000       
   Water     33.5            1.44e+003    1000       
   Soil      66.4            2.88e+003    1000       
   Sediment  0.0903          1.3e+004     0          
     Persistence Time: 1.45e+003 hr

    Click to predict properties on the Chemicalize site


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