ChemSpider 2D Image | MFCD01234109 | C8H11NO2S2

MFCD01234109

  • Molecular FormulaC8H11NO2S2
  • Average mass217.308 Da
  • Monoisotopic mass217.023117 Da
  • ChemSpider ID4872446
  • Double-bond stereo - Double-bond stereo


More details:






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

(5E)-5-(Ethoxymethylen)-3-ethyl-2-thioxo-1,3-thiazolidin-4-on [German] [ACD/IUPAC Name]
(5E)-5-(Ethoxymethylene)-3-ethyl-2-thioxo-1,3-thiazolidin-4-one [ACD/IUPAC Name]
(5E)-5-(Éthoxyméthylène)-3-éthyl-2-thioxo-1,3-thiazolidin-4-one [French] [ACD/IUPAC Name]
1725-45-7 [RN]
4-Thiazolidinone, 5-(ethoxymethylene)-3-ethyl-2-thioxo-, (5E)- [ACD/Index Name]
5-(ETHOXYMETHYLENE)-3-ETHYLRHODANINE
MFCD01234109
(5E)-5-(ethoxymethylidene)-3-ethyl-2-thioxo-1,3-thiazolidin-4-one
5-Ethoxymethylene-3-ethyl-2-thioxo-thiazolidin-4-one

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

ZINC04554941 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 293.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 53.3±3.0 kJ/mol
Flash Point: 131.4±30.1 °C
Index of Refraction: 1.615
Molar Refractivity: 57.6±0.4 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 0.74
ACD/LogD (pH 5.5): 0.82
ACD/BCF (pH 5.5): 2.48
ACD/KOC (pH 5.5): 66.68
ACD/LogD (pH 7.4): 0.82
ACD/BCF (pH 7.4): 2.48
ACD/KOC (pH 7.4): 66.68
Polar Surface Area: 87 Å2
Polarizability: 22.8±0.5 10-24cm3
Surface Tension: 58.3±5.0 dyne/cm
Molar Volume: 164.9±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) =  0.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  392.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  147.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.04E-007  (Modified Grain method)
    Subcooled liquid VP: 1.23E-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):  3.158e+004
       log Kow used: 0.06 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ethers
       Thiazolidinones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.65E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.374E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.06  (KowWin est)
  Log Kaw used:  -6.171  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.231
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5069
   Biowin2 (Non-Linear Model)     :   0.3068
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6561  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7299  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2996
   Biowin6 (MITI Non-Linear Model):   0.1148
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1697
 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):  0.00164 Pa (1.23E-005 mm Hg)
  Log Koa (Koawin est  ): 6.231
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00183 
       Octanol/air (Koa) model:  4.18E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.062 
       Mackay model           :  0.128 
       Octanol/air (Koa) model:  3.34E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  66.4096 E-12 cm3/molecule-sec
      Half-Life =     0.161 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.933 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.875000 E-17 cm3/molecule-sec
      Half-Life =     1.310 Days (at 7E11 mol/cm3)
      Half-Life =     31.433 Hrs
   Fraction sorbed to airborne particulates (phi): 0.0948 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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: 0.06 (estimated)

 Volatilization from Water:
    Henry LC:  1.65E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.231E+004  hours   (2180 days)
    Half-Life from Model Lake : 5.708E+005  hours   (2.378E+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       0.133           3.44         1000       
   Water     49.3            900          1000       
   Soil      50.4            1.8e+003     1000       
   Sediment  0.0958          8.1e+003     0          
     Persistence Time: 742 hr




                    

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