ChemSpider 2D Image | 2-[(5Z)-4-Oxo-5-(2-pyridinylmethylene)-2-thioxo-1,3-thiazolidin-3-yl]propanoic acid | C12H10N2O3S2

2-[(5Z)-4-Oxo-5-(2-pyridinylmethylene)-2-thioxo-1,3-thiazolidin-3-yl]propanoic acid

  • Molecular FormulaC12H10N2O3S2
  • Average mass294.349 Da
  • Monoisotopic mass294.013275 Da
  • ChemSpider ID4501277

  • Double-bond stereo - Double-bond stereo

More details:

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

2-[(5Z)-4-Oxo-5-(2-pyridinylmethylen)-2-thioxo-1,3-thiazolidin-3-yl]propansäure [German] [ACD/IUPAC Name]
2-[(5Z)-4-Oxo-5-(2-pyridinylmethylene)-2-thioxo-1,3-thiazolidin-3-yl]propanoic acid [ACD/IUPAC Name]
2-[(5Z)-4-Oxo-5-(pyridin-2-ylmethylene)-2-thioxo-1,3-thiazolidin-3-yl]propanoic acid
3-Thiazolidineacetic acid, α-methyl-4-oxo-5-(2-pyridinylmethylene)-2-thioxo-, (5Z)- [ACD/Index Name]
Acide 2-[(5Z)-4-oxo-5-(2-pyridinylméthylène)-2-thioxo-1,3-thiazolidin-3-yl]propanoïque [French] [ACD/IUPAC Name]
(Z)-2-(4-oxo-5-(pyridin-2-ylmethylene)-2-thioxothiazolidin-3-yl)propanoic acid
2-(4-Oxo-5-pyridin-2-ylmethylene-2-thioxo-thiazolidin-3-yl)-propionic acid
2-[(5Z)-4-oxo-5-(pyridin-2-ylmethylidene)-2-thioxo-1,3-thiazolidin-3-yl]propanoic acid
2-[4-oxo-5-(2-pyridylmethylene)-2-thioxo-1,3-thiazolidin-3-yl]propanoic acid
302552-04-1 [RN]

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

AE-641/12845392 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 498.1±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 80.7±3.0 kJ/mol
    Flash Point: 255.0±31.5 °C
    Index of Refraction: 1.723
    Molar Refractivity: 75.4±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 0.66
    ACD/LogD (pH 5.5): -1.13
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -2.73
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 128 Å2
    Polarizability: 29.9±0.5 10-24cm3
    Surface Tension: 89.3±5.0 dyne/cm
    Molar Volume: 190.2±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) =  0.45

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  522.77  (Adapted Stein & Brown method)
    Melting Pt (deg C):  223.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.48E-011  (Modified Grain method)
    Subcooled liquid VP: 7.25E-009 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):  5421
       log Kow used: 0.45 (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:
       Thiazolidinones-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.17E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.915E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.45  (KowWin est)
  Log Kaw used:  -13.320  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.770
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7357
   Biowin2 (Non-Linear Model)     :   0.6284
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6449  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.9953  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0996
   Biowin6 (MITI Non-Linear Model):   0.0183
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3954
 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):  9.67E-007 Pa (7.25E-009 mm Hg)
  Log Koa (Koawin est  ): 13.770
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.1 
       Octanol/air (Koa) model:  14.5 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.991 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  54.1156 E-12 cm3/molecule-sec
      Half-Life =     0.198 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.372 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec
      Half-Life =     0.546 Days (at 7E11 mol/cm3)
      Half-Life =     13.097 Hrs
   Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  42.04
      Log Koc:  1.624 

 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: 0.45 (estimated)

 Volatilization from Water:
    Henry LC:  1.17E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.585E+011  hours   (3.577E+010 days)
    Half-Life from Model Lake : 9.366E+012  hours   (3.902E+011 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       2.89e-006       3.48         1000       
   Water     44.6            900          1000       
   Soil      55.3            1.8e+003     1000       
   Sediment  0.088           8.1e+003     0          
     Persistence Time: 998 hr

    Click to predict properties on the Chemicalize site


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