ChemSpider 2D Image | 5-Thiazolidineacetamide, 4-imino-2-oxo- | C5H7N3O2S

5-Thiazolidineacetamide, 4-imino-2-oxo-

  • Molecular FormulaC5H7N3O2S
  • Average mass173.193 Da
  • Monoisotopic mass173.025894 Da
  • ChemSpider ID2051294

More details:

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

2-(4-Amino-2-oxo-2,5-dihydro-1,3-thiazol-5-yl)acetamid [German] [ACD/IUPAC Name]
2-(4-Amino-2-oxo-2,5-dihydro-1,3-thiazol-5-yl)acetamide [ACD/IUPAC Name]
2-(4-Amino-2-oxo-2,5-dihydro-1,3-thiazol-5-yl)acétamide [French] [ACD/IUPAC Name]
2-(4-imino-2-oxo-1,3-thiazolidin-5-yl)acetamide
5-Thiazoleacetamide, 4-amino-2,5-dihydro-2-oxo- [ACD/Index Name]
5-Thiazolidineacetamide, 4-imino-2-oxo-
2-(4-amino-2-oxo-5H-1,3-thiazol-5-yl)acetamide
446280-45-1 [RN]
MFCD02730527 [MDL number]

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

EU-0078599 [DBID]
IFLab1_004850 [DBID]

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

    Density: 1.9±0.1 g/cm3
    Boiling Point: 490.3±37.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 75.7±3.0 kJ/mol
    Flash Point: 250.3±26.5 °C
    Index of Refraction: 1.806
    Molar Refractivity: 39.4±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 4
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: -1.99
    ACD/LogD (pH 5.5): -1.59
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 3.24
    ACD/LogD (pH 7.4): -1.59
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 3.25
    Polar Surface Area: 124 Å2
    Polarizability: 15.6±0.5 10-24cm3
    Surface Tension: 96.3±7.0 dyne/cm
    Molar Volume: 91.8±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) =  -2.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  399.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  165.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.05E-007  (Modified Grain method)
    Subcooled liquid VP: 8.57E-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):  3.263e+005
       log Kow used: -2.40 (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:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.18E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.130E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.40  (KowWin est)
  Log Kaw used:  -9.532  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.132
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8752
   Biowin2 (Non-Linear Model)     :   0.9623
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7622  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8033  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3854
   Biowin6 (MITI Non-Linear Model):   0.2162
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3336
 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):  0.00114 Pa (8.57E-006 mm Hg)
  Log Koa (Koawin est  ): 7.132
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00263 
       Octanol/air (Koa) model:  3.33E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0866 
       Mackay model           :  0.174 
       Octanol/air (Koa) model:  0.000266 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  48.2810 E-12 cm3/molecule-sec
      Half-Life =     0.222 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.658 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.13 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  248.7
      Log Koc:  2.396 

 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: -2.40 (estimated)

 Volatilization from Water:
    Henry LC:  7.18E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.073E+008  hours   (4.471E+006 days)
    Half-Life from Model Lake : 1.171E+009  hours   (4.878E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       0.000189        5.32         1000       
   Water     39              360          1000       
   Soil      60.9            720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr

    Click to predict properties on the Chemicalize site


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