InChI=1/C18H13NO4S2/c1-21-13-5-3-12(4-6-13)19-17(20)16(25-18(19)24)9-11-2-7-14-15(8-11)23-10-22-14/h2-9H,10H2,1H3

Inherent Properties, Identifiers and References

ChemSpider ID:	2108161
Empirical Formula:	C₁₈H₁₃NO₄S₂
Molecular Weight:	371.4301
Nominal Mass:	371 Da
Average Mass:	371.4301 Da
Monoisotopic Mass:	371.028598 Da

Systematic Name:

5-(1,3-benzodioxol-5-ylmethylidene)-3-(4-methoxyphenyl)-2-thioxo-1,3-thiazolidin-4-one

SMILES:

S=C2SC(C(=O)N2c1ccc(OC)cc1)=Cc4ccc3OCOc3c4 Copy

InChI:

InChI=1/C18H13NO4S2/c1-21-13-5-3-12(4-6-13)19-17(20)16(25-18(19)24)9-11-2-7-14-15(8-11)23-10-22-14/h2-9H,10H2,1H3 Copy

InChIKey:

JMXLIACXRVAMGP-UHFFFAOYAO

Std. InChI:

InChI=1S/C18H13NO4S2/c1-21-13-5-3-12(4-6-13)19-17(20)16(25-18(19)24)9-11-2-7-14-15(8-11)23-10-22-14/h2-9H,10H2,1H3 Copy

Std. InChIKey:

JMXLIACXRVAMGP-UHFFFAOYSA-N

Patents

Articles

Identifiers

Predicted Properties

Pred. Prop. (ACD/Labs)
Pred. Prop. (EPISuite)
NMRShiftDB

ACD/LogP:	4.49	# of Rule of 5 Violations:	0
ACD/LogD (pH 5.5):		ACD/LogD (pH 7.4):
ACD/BCF (pH 5.5):		ACD/BCF (pH 7.4):
ACD/KOC (pH 5.5):		ACD/KOC (pH 7.4):
#H bond acceptors:	5	#H bond donors:	0
#Freely Rotating Bonds:	3	Polar Surface Area:	105.39 Å²
Index of Refraction:	1.749	Molar Refractivity:	99.17 cm³
Molar Volume:	243.5 cm³	Polarizability:	39.31 10^-24cm³
Surface Tension:	80.3 dyne/cm	Density:	1.52 g/cm³
Flash Point:	283.1 °C	Enthalpy of Vaporization:	82.32 kJ/mol
Boiling Point:	544.5 °C at 760 mmHg	Vapour Pressure:	6.46E-12 mmHg at 25°C

                    
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  1.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  568.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  244.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.03E-012  (Modified Grain method)
    Subcooled liquid VP: 4.86E-010 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):  155.6
       log Kow used: 1.72 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3703.5 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ethers
       Thiazolidinones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.03E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.376E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.72  (KowWin est)
  Log Kaw used:  -8.081  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.801
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2181
   Biowin2 (Non-Linear Model)     :   0.0150
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2487  (months      )
   Biowin4 (Primary Survey Model) :   3.5749  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0097
   Biowin6 (MITI Non-Linear Model):   0.0047
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9437
 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):  6.48E-008 Pa (4.86E-010 mm Hg)
  Log Koa (Koawin est  ): 9.801
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  46.3 
       Octanol/air (Koa) model:  0.00155 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.11 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 246.9137 E-12 cm3/molecule-sec
      Half-Life =     0.043 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.520 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     5.360000 E-17 cm3/molecule-sec
      Half-Life =     0.214 Days (at 7E11 mol/cm3)
      Half-Life =      5.131 Hrs
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10.18
      Log Koc:  1.008 

 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 = 0.625 (BCF = 4.22)
       log Kow used: 1.72 (estimated)

 Volatilization from Water:
    Henry LC:  2.03E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.558E+006  hours   (2.316E+005 days)
    Half-Life from Model Lake : 6.064E+007  hours   (2.527E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               2.06  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.96  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       0.0399          0.865        1000       
   Water     36              1.44e+003    1000       
   Soil      63.8            2.88e+003    1000       
   Sediment  0.108           1.3e+004     0          
     Persistence Time: 989 hr

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