ChemSpider 2D Image | 1-[2-(3,4,5-Trichloro-2-thienyl)-1,3-oxazolidin-3-yl]ethanone | C9H8Cl3NO2S

1-[2-(3,4,5-Trichloro-2-thienyl)-1,3-oxazolidin-3-yl]ethanone

  • Molecular FormulaC9H8Cl3NO2S
  • Average mass300.589 Da
  • Monoisotopic mass298.934143 Da
  • ChemSpider ID2551840

More details:

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

1-[2-(3,4,5-Trichlor-2-thienyl)-1,3-oxazolidin-3-yl]ethanon [German] [ACD/IUPAC Name]
1-[2-(3,4,5-Trichloro-2-thienyl)-1,3-oxazolidin-3-yl]ethanone [ACD/IUPAC Name]
1-[2-(3,4,5-Trichloro-2-thiényl)-1,3-oxazolidin-3-yl]éthanone [French] [ACD/IUPAC Name]
Ethanone, 1-[2-(3,4,5-trichloro-2-thienyl)-3-oxazolidinyl]- [ACD/Index Name]
1-[2-(3,4,5-trichlorothiophen-2-yl)-1,3-oxazolidin-3-yl]ethanone
1-[2-(3,4,5-Trichloro-thiophen-2-yl)-oxazolidin-3-yl]-ethanone
488118-88-3 [RN]

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

    Density: 1.6±0.1 g/cm3
    Boiling Point: 422.0±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 67.6±3.0 kJ/mol
    Flash Point: 209.0±28.7 °C
    Index of Refraction: 1.602
    Molar Refractivity: 65.7±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 2.53
    ACD/LogD (pH 5.5): 2.93
    ACD/BCF (pH 5.5): 98.88
    ACD/KOC (pH 5.5): 932.60
    ACD/LogD (pH 7.4): 2.93
    ACD/BCF (pH 7.4): 98.88
    ACD/KOC (pH 7.4): 932.60
    Polar Surface Area: 58 Å2
    Polarizability: 26.1±0.5 10-24cm3
    Surface Tension: 54.5±3.0 dyne/cm
    Molar Volume: 191.6±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) =  2.57

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  379.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  147.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.44E-006  (Modified Grain method)
    Subcooled liquid VP: 2.56E-005 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):  77.1
       log Kow used: 2.57 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2063 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.91E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.387E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.57  (KowWin est)
  Log Kaw used:  -8.392  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.962
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0800
   Biowin2 (Non-Linear Model)     :   0.0003
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8522  (months      )
   Biowin4 (Primary Survey Model) :   3.1137  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0054
   Biowin6 (MITI Non-Linear Model):   0.0051
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4824
 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):  0.00341 Pa (2.56E-005 mm Hg)
  Log Koa (Koawin est  ): 10.962
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000879 
       Octanol/air (Koa) model:  0.0225 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0308 
       Mackay model           :  0.0657 
       Octanol/air (Koa) model:  0.643 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  60.5731 E-12 cm3/molecule-sec
      Half-Life =     0.177 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.119 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0482 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  198.6
      Log Koc:  2.298 

 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 = 1.282 (BCF = 19.16)
       log Kow used: 2.57 (estimated)

 Volatilization from Water:
    Henry LC:  9.91E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.024E+007  hours   (4.268E+005 days)
    Half-Life from Model Lake : 1.117E+008  hours   (4.656E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               3.31  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.21  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       0.000577        4.24         1000       
   Water     13.9            1.44e+003    1000       
   Soil      86              2.88e+003    1000       
   Sediment  0.136           1.3e+004     0          
     Persistence Time: 2.42e+003 hr

    Click to predict properties on the Chemicalize site


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