ChemSpider 2D Image | 4-[2-(Methylthio)ethyl]-2,5-oxazolidinedione | C6H9NO3S

4-[2-(Methylthio)ethyl]-2,5-oxazolidinedione

  • Molecular FormulaC6H9NO3S
  • Average mass175.206 Da
  • Monoisotopic mass175.030319 Da
  • ChemSpider ID99375

More details:

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

2,5-Oxazolidinedione, 4-[2-(methylthio)ethyl]- [ACD/Index Name]
227-430-3 [EINECS]
4-[2-(Methylsulfanyl)ethyl]-1,3-oxazolidin-2,5-dion [German] [ACD/IUPAC Name]
4-[2-(Methylsulfanyl)ethyl]-1,3-oxazolidine-2,5-dione [ACD/IUPAC Name]
4-[2-(Méthylsulfanyl)éthyl]-1,3-oxazolidine-2,5-dione [French] [ACD/IUPAC Name]
4-[2-(Methylthio)ethyl]-2,5-oxazolidinedione
5840-77-7 [RN]
(4S)-4-(2-methylthioethyl)-1,3-oxazolidine-2,5-dione
15776-11-1 [RN]
4-(2-(Methylthio)ethyl)oxazolidine-2,5-dione
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.511
    Molar Refractivity: 41.0±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 0.25
    ACD/LogD (pH 5.5): 0.26
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 32.97
    ACD/LogD (pH 7.4): 0.25
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 32.25
    Polar Surface Area: 81 Å2
    Polarizability: 16.3±0.5 10-24cm3
    Surface Tension: 42.8±3.0 dyne/cm
    Molar Volume: 136.8±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) =  0.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  287.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  65.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00156  (Modified Grain method)
    Subcooled liquid VP: 0.00373 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):  1.628e+004
       log Kow used: 0.65 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.2596e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.20E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.209E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.65  (KowWin est)
  Log Kaw used:  -7.046  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.696
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6641
   Biowin2 (Non-Linear Model)     :   0.6273
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8120  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5950  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3026
   Biowin6 (MITI Non-Linear Model):   0.1439
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8479
 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):  0.497 Pa (0.00373 mm Hg)
  Log Koa (Koawin est  ): 7.696
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.03E-006 
       Octanol/air (Koa) model:  1.22E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000218 
       Mackay model           :  0.000482 
       Octanol/air (Koa) model:  0.000974 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  19.3853 E-12 cm3/molecule-sec
      Half-Life =     0.552 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.621 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.00035 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  11.45
      Log Koc:  1.059 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.65 (estimated)

 Volatilization from Water:
    Henry LC:  2.2E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.523E+005  hours   (1.468E+004 days)
    Half-Life from Model Lake : 3.843E+006  hours   (1.601E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       0.049           13.2         1000       
   Water     37.1            360          1000       
   Soil      62.8            720          1000       
   Sediment  0.0707          3.24e+003    0          
     Persistence Time: 582 hr

    Click to predict properties on the Chemicalize site


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