ChemSpider 2D Image | MFCD00005410 | C5H7NO2S

MFCD00005410

  • Molecular FormulaC5H7NO2S
  • Average mass145.180 Da
  • Monoisotopic mass145.019745 Da
  • ChemSpider ID74662

More details:

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

10574-66-0 [RN]
234-162-0 [EINECS]
3-Ethyl-2-thioxo-1,3-oxazolidin-4-on [German] [ACD/IUPAC Name]
3-Ethyl-2-thioxo-1,3-oxazolidin-4-one [ACD/IUPAC Name]
3-Éthyl-2-thioxo-1,3-oxazolidin-4-one [French] [ACD/IUPAC Name]
3-ETHYL-2-THIOXO-4-OXAZOLIDINONE
3-Ethyl-2-thioxotetrahydro-4-oxazolone
4-Oxazolidinone, 3-ethyl-2-thioxo- [ACD/Index Name]
MFCD00005410
106-42-3 [RN]
More...

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

122025_ALDRICH [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 174.1±23.0 °C at 760 mmHg
Vapour Pressure: 1.2±0.3 mmHg at 25°C
Enthalpy of Vaporization: 41.0±3.0 kJ/mol
Flash Point: 59.1±22.6 °C
Index of Refraction: 1.580
Molar Refractivity: 36.0±0.4 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.01
ACD/LogD (pH 5.5): 0.78
ACD/BCF (pH 5.5): 2.32
ACD/KOC (pH 5.5): 63.50
ACD/LogD (pH 7.4): 0.78
ACD/BCF (pH 7.4): 2.32
ACD/KOC (pH 7.4): 63.50
Polar Surface Area: 62 Å2
Polarizability: 14.3±0.5 10-24cm3
Surface Tension: 58.6±5.0 dyne/cm
Molar Volume: 108.1±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) =  0.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  326.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  103.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.25E-005  (Modified Grain method)
    Subcooled liquid VP: 0.00048 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):  6.507e+004
       log Kow used: 0.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1136 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.52E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.422E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.10  (KowWin est)
  Log Kaw used:  -5.987  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.087
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8886
   Biowin2 (Non-Linear Model)     :   0.9744
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8241  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8437  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4764
   Biowin6 (MITI Non-Linear Model):   0.4765
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0946
 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):  0.064 Pa (0.00048 mm Hg)
  Log Koa (Koawin est  ): 6.087
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.69E-005 
       Octanol/air (Koa) model:  3E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00169 
       Mackay model           :  0.00374 
       Octanol/air (Koa) model:  2.4E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  21.7314 E-12 cm3/molecule-sec
      Half-Life =     0.492 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.906 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00271 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1
      Log Koc:  0.000 

 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: 0.10 (estimated)

 Volatilization from Water:
    Henry LC:  2.52E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:   2.8E+004  hours   (1166 days)
    Half-Life from Model Lake : 3.055E+005  hours   (1.273E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       0.424           11.8         1000       
   Water     40.9            360          1000       
   Soil      58.6            720          1000       
   Sediment  0.0757          3.24e+003    0          
     Persistence Time: 488 hr

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