ChemSpider 2D Image | 5-[(4-Chloro-3-nitrophenyl)(hydroxy)methyl]-3-ethyl-1,3-thiazolidine-2,4-dione | C12H11ClN2O5S

5-[(4-Chloro-3-nitrophenyl)(hydroxy)methyl]-3-ethyl-1,3-thiazolidine-2,4-dione

  • Molecular FormulaC12H11ClN2O5S
  • Average mass330.744 Da
  • Monoisotopic mass330.007721 Da
  • ChemSpider ID2048941

More details:






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

2,4-Thiazolidinedione, 5-[(4-chloro-3-nitrophenyl)hydroxymethyl]-3-ethyl- [ACD/Index Name]
5-[(4-Chlor-3-nitrophenyl)(hydroxy)methyl]-3-ethyl-1,3-thiazolidin-2,4-dion [German] [ACD/IUPAC Name]
5-[(4-Chloro-3-nitrophenyl)(hydroxy)methyl]-3-ethyl-1,3-thiazolidine-2,4-dione [ACD/IUPAC Name]
5-[(4-Chloro-3-nitrophényl)(hydroxy)méthyl]-3-éthyl-1,3-thiazolidine-2,4-dione [French] [ACD/IUPAC Name]
5-[(4-chloro-3-nitrophenyl)(hydroxy)methyl]-3-ethyl-1,3-thiazolane-2,4-dione
685108-62-7 [RN]
MFCD03617596 [MDL number]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

    Density: 1.6±0.1 g/cm3
    Boiling Point: 500.6±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 81.0±3.0 kJ/mol
    Flash Point: 256.5±32.9 °C
    Index of Refraction: 1.657
    Molar Refractivity: 77.3±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 1.18
    ACD/LogD (pH 5.5): 1.75
    ACD/BCF (pH 5.5): 12.57
    ACD/KOC (pH 5.5): 213.10
    ACD/LogD (pH 7.4): 1.75
    ACD/BCF (pH 7.4): 12.57
    ACD/KOC (pH 7.4): 213.10
    Polar Surface Area: 129 Å2
    Polarizability: 30.6±0.5 10-24cm3
    Surface Tension: 71.3±3.0 dyne/cm
    Molar Volume: 210.2±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) =  1.46
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  544.51  (Adapted Stein & Brown method)
        Melting Pt (deg C):  233.39  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  4.54E-014  (Modified Grain method)
        Subcooled liquid VP: 7.97E-012 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):  187.6
           log Kow used: 1.46 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  868.3 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Imides
           Benzyl Alcohols
           Thiazolidinones
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   4.41E-014  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  1.053E-016 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  1.46  (KowWin est)
      Log Kaw used:  -11.744  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  13.204
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.2614
       Biowin2 (Non-Linear Model)     :   0.0061
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.2520  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.2263  (weeks       )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :  -0.2149
       Biowin6 (MITI Non-Linear Model):   0.0005
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.0852
     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):  1.06E-009 Pa (7.97E-012 mm Hg)
      Log Koa (Koawin est  ): 13.204
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  2.82E+003 
           Octanol/air (Koa) model:  3.93 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  1 
           Mackay model           :  1 
           Octanol/air (Koa) model:  0.997 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  47.4200 E-12 cm3/molecule-sec
          Half-Life =     0.226 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     2.707 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       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    :  57.03
          Log Koc:  1.756 
    
     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 = -0.228 (BCF = 0.5915)
           log Kow used: 1.46 (estimated)
    
     Volatilization from Water:
        Henry LC:  4.41E-014 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 2.414E+010  hours   (1.006E+009 days)
        Half-Life from Model Lake : 2.634E+011  hours   (1.097E+010 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       0.0654          5.41         1000       
       Water     35.1            900          1000       
       Soil      64.8            1.8e+003     1000       
       Sediment  0.0867          8.1e+003     0          
         Persistence Time: 1.04e+003 hr
    
    
    
    
                        

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