InChI=1/C12H10N2O3S2/c1-17-10(15)7-14-11(16)9(19-12(14)18)6-8-2-4-13-5-3-8/h2-6H,7H2,1H3/b9-6-

Inherent Properties, Identifiers and References

ChemSpider ID:	1272271
Empirical Formula:	C₁₂H₁₀N₂O₃S₂
Molecular Weight:	294.3494
Nominal Mass:	294 Da
Average Mass:	294.3494 Da
Monoisotopic Mass:	294.013282 Da

Systematic Name:

methyl 2-[(5Z)-4-oxo-5-(4-pyridylmethylene)-2-thioxo-thiazolidin-3-yl]acetate

SMILES:

O=C(OC)CN1C(=O)C(\SC1=S)=C\c2ccncc2 Copy

InChI:

InChI=1/C12H10N2O3S2/c1-17-10(15)7-14-11(16)9(19-12(14)18)6-8-2-4-13-5-3-8/h2-6H,7H2,1H3/b9-6- Copy

InChIKey:

GRWROBCDGBHOPI-TWGQIWQCBW

Std. InChI:

InChI=1S/C12H10N2O3S2/c1-17-10(15)7-14-11(16)9(19-12(14)18)6-8-2-4-13-5-3-8/h2-6H,7H2,1H3/b9-6- Copy

Std. InChIKey:

GRWROBCDGBHOPI-TWGQIWQCSA-N

Patents

Articles

Database ID(s)

Predicted Properties

ACD/Labs
EPI Summary

ACD/LogP:	0.65	# of Rule of 5 Violations:	0
ACD/LogD (pH 5.5):	0.65	ACD/LogD (pH 7.4):	0.65
ACD/BCF (pH 5.5):	1.82	ACD/BCF (pH 7.4):	1.82
ACD/KOC (pH 5.5):	53.41	ACD/KOC (pH 7.4):	53.48
#H bond acceptors:	5	#H bond donors:	0
#Freely Rotating Bonds:	4	Polar Surface Area:	116.89 Å²
Index of Refraction:	1.687	Molar Refractivity:	75.58 cm³
Molar Volume:	198.3 cm³	Polarizability:	29.96 10^-24cm³
Surface Tension:	78.3 dyne/cm	Density:	1.48 g/cm³
Flash Point:	227.4 °C	Enthalpy of Vaporization:	71.16 kJ/mol
Boiling Point:	452.4 °C at 760 mmHg	Vapour Pressure:	2.25E-08 mmHg at 25°C

                    
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  0.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  485.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  205.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.98E-010  (Modified Grain method)
    Subcooled liquid VP: 6.52E-008 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):  5988
       log Kow used: 0.40 (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:
       Esters
       Thiazolidinones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.81E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.161E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.40  (KowWin est)
  Log Kaw used:  -10.940  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.340
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8372
   Biowin2 (Non-Linear Model)     :   0.9813
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4205  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8387  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3622
   Biowin6 (MITI Non-Linear Model):   0.1051
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5723
 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):  8.69E-006 Pa (6.52E-008 mm Hg)
  Log Koa (Koawin est  ): 11.340
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.345 
       Octanol/air (Koa) model:  0.0537 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.926 
       Mackay model           :  0.965 
       Octanol/air (Koa) model:  0.811 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  48.8676 E-12 cm3/molecule-sec
      Half-Life =     0.219 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.627 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): 0.945 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  133.3
      Log Koc:  2.125 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.079E-001  L/mol-sec
  Kb Half-Life at pH 8:      13.197  days   
  Kb Half-Life at pH 7:     131.972  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.40 (estimated)

 Volatilization from Water:
    Henry LC:  2.81E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.575E+009  hours   (1.489E+008 days)
    Half-Life from Model Lake :   3.9E+010  hours   (1.625E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  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       7.49e-005       3.75         1000       
   Water     44.8            900          1000       
   Soil      55.1            1.8e+003     1000       
   Sediment  0.0881          8.1e+003     0          
     Persistence Time: 995 hr

SimBioSys LASSO