ChemSpider 2D Image | 2-[(2Z)-3-Ethyl-2-(ethylimino)-4-oxo-1,3-thiazolidin-5-yl]acetamide | C9H15N3O2S

2-[(2Z)-3-Ethyl-2-(ethylimino)-4-oxo-1,3-thiazolidin-5-yl]acetamide

  • Molecular FormulaC9H15N3O2S
  • Average mass229.299 Da
  • Monoisotopic mass229.088501 Da
  • ChemSpider ID2401664

  • Double-bond stereo - Double-bond stereo

More details:

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

2-[(2Z)-3-Ethyl-2-(ethylimino)-4-oxo-1,3-thiazolidin-5-yl]acetamid [German] [ACD/IUPAC Name]
2-[(2Z)-3-Ethyl-2-(ethylimino)-4-oxo-1,3-thiazolidin-5-yl]acetamide [ACD/IUPAC Name]
2-[(2Z)-3-Éthyl-2-(éthylimino)-4-oxo-1,3-thiazolidin-5-yl]acétamide [French] [ACD/IUPAC Name]
5-Thiazolidineacetamide, 3-ethyl-2-(ethylimino)-4-oxo-, (2Z)- [ACD/Index Name]
(Z)-2-(3-ethyl-2-(ethylimino)-4-oxothiazolidin-5-yl)acetamide
2-(3-Ethyl-2-ethylimino-4-oxo-thiazolidin-5-yl)acetamide
2-(3-Ethyl-2-ethylimino-4-oxo-thiazolidin-5-yl)-acetamide
2-[2-(azapropylidene)-3-ethyl-4-oxo-1,3-thiazolidin-5-yl]acetamide
469876-36-6 [RN]
5-THIAZOLIDINEACETAMIDE,3-ETHYL-2-(ETHYLIMINO)-4-OXO-

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

BAS 04357897 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 428.1±37.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 68.3±3.0 kJ/mol
    Flash Point: 212.7±26.5 °C
    Index of Refraction: 1.624
    Molar Refractivity: 59.5±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: -0.20
    ACD/LogD (pH 5.5): -0.26
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 17.11
    ACD/LogD (pH 7.4): -0.26
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 17.12
    Polar Surface Area: 101 Å2
    Polarizability: 23.6±0.5 10-24cm3
    Surface Tension: 52.5±7.0 dyne/cm
    Molar Volume: 168.6±7.0 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) =  -0.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  429.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  179.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.01E-008  (Modified Grain method)
    Subcooled liquid VP: 1.62E-006 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):  2530
       log Kow used: -0.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.742e+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 :   7.09E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.782E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.26  (KowWin est)
  Log Kaw used:  -12.538  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.278
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0587
   Biowin2 (Non-Linear Model)     :   0.9941
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5840  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.9278  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4447
   Biowin6 (MITI Non-Linear Model):   0.2452
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3414
 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):  0.000216 Pa (1.62E-006 mm Hg)
  Log Koa (Koawin est  ): 12.278
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0139 
       Octanol/air (Koa) model:  0.466 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.334 
       Mackay model           :  0.526 
       Octanol/air (Koa) model:  0.974 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  54.8570 E-12 cm3/molecule-sec
      Half-Life =     0.195 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.340 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.43 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  335.4
      Log Koc:  2.526 

 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: -0.26 (estimated)

 Volatilization from Water:
    Henry LC:  7.09E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.25E+011  hours   (5.21E+009 days)
    Half-Life from Model Lake : 1.364E+012  hours   (5.684E+010 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       1.65e-007       4.68         1000       
   Water     46.1            900          1000       
   Soil      53.8            1.8e+003     1000       
   Sediment  0.0889          8.1e+003     0          
     Persistence Time: 978 hr

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