ChemSpider 2D Image | [(5Z)-4-Oxo-5-(3-pyridinylmethylene)-2-thioxo-1,3-thiazolidin-3-yl]acetic acid | C11H8N2O3S2

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

  • Molecular FormulaC11H8N2O3S2
  • Average mass280.323 Da
  • Monoisotopic mass279.997620 Da
  • ChemSpider ID1013140
  • Double-bond stereo - Double-bond stereo


More details:






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

[(5Z)-4-Oxo-5-(3-pyridinylmethylen)-2-thioxo-1,3-thiazolidin-3-yl]essigsäure [German] [ACD/IUPAC Name]
[(5Z)-4-Oxo-5-(3-pyridinylmethylene)-2-thioxo-1,3-thiazolidin-3-yl]acetic acid [ACD/IUPAC Name]
[(5Z)-4-Oxo-5-(pyridin-3-ylmethylene)-2-thioxo-1,3-thiazolidin-3-yl]acetic acid
3-Thiazolidineacetic acid, 4-oxo-5-(3-pyridinylmethylene)-2-thioxo-, (5Z)- [ACD/Index Name]
Acide [(5Z)-4-oxo-5-(3-pyridinylméthylène)-2-thioxo-1,3-thiazolidin-3-yl]acétique [French] [ACD/IUPAC Name]
[(5Z)-4-oxo-5-(pyridin-3-ylmethylidene)-2-thioxo-1,3-thiazolidin-3-yl]acetic acid
[(5Z)-4-oxo-5-(pyridinium-3-ylmethylidene)-2-thioxo-1,3-thiazolidin-3-yl]acetate
1206831-16-4 [RN]
2-(4-Oxo-5-(pyridin-3-ylmethylene)-2-thioxothiazolidin-3-yl)acetic acid
2-[(5Z)-4-oxo-5-(pyridin-1-ium-3-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.6±0.1 g/cm3
Boiling Point: 503.8±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.4±3.0 kJ/mol
Flash Point: 258.5±32.9 °C
Index of Refraction: 1.752
Molar Refractivity: 70.8±0.4 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 0.43
ACD/LogD (pH 5.5): -1.35
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.93
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 128 Å2
Polarizability: 28.0±0.5 10-24cm3
Surface Tension: 99.0±5.0 dyne/cm
Molar Volume: 173.3±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) =  0.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  518.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  221.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.62E-011  (Modified Grain method)
    Subcooled liquid VP: 9.5E-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):  727.1
       log Kow used: 0.04 (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 :   8.79E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.865E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.04  (KowWin est)
  Log Kaw used:  -13.444  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.484
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7424
   Biowin2 (Non-Linear Model)     :   0.6736
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6759  (weeks-months)
   Biowin4 (Primary Survey Model) :   4.0156  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2410
   Biowin6 (MITI Non-Linear Model):   0.0445
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6668
 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):  1.27E-006 Pa (9.5E-009 mm Hg)
  Log Koa (Koawin est  ): 13.484
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.37 
       Octanol/air (Koa) model:  7.48 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.988 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  50.8549 E-12 cm3/molecule-sec
      Half-Life =     0.210 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.524 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): 0.992 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  24.91
      Log Koc:  1.396 

 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: 0.04 (estimated)

 Volatilization from Water:
    Henry LC:  8.79E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.115E+012  hours   (4.647E+010 days)
    Half-Life from Model Lake : 1.217E+013  hours   (5.069E+011 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       1.67e-006       3.64         1000       
   Water     45.7            900          1000       
   Soil      54.2            1.8e+003     1000       
   Sediment  0.0887          8.1e+003     0          
     Persistence Time: 982 hr




                    

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