InChI=1/C21H20ClNO3S2/c1-2-23-20(24)19(28-21(23)27)14-15-7-5-8-16(13-15)25-11-6-12-26-18-10-4-3-9-17(18)22/h3-5,7-10,13-14H,2,6,11-12H2,1H3

Inherent Properties, Identifiers and References

ChemSpider ID:	2180609
Empirical Formula:	C₂₁H₂₀ClNO₃S₂
Molecular Weight:	433.9714
Nominal Mass:	433 Da
Average Mass:	433.9714 Da
Monoisotopic Mass:	433.057311 Da

Systematic Name:

5-({3-[3-(2-chlorophenoxy)propoxy]phenyl}methylidene)-3-ethyl-2-thioxo-1,3-thiazolidin-4-one

SMILES:

O=C1C(SC(=S)N1CC)=Cc3cccc(OCCCOc2ccccc2Cl)c3 Copy

InChI:

InChI=1/C21H20ClNO3S2/c1-2-23-20(24)19(28-21(23)27)14-15-7-5-8-16(13-15)25-11-6-12-26-18-10-4-3-9-17(18)22/h3-5,7-10,13-14H,2,6,11-12H2,1H3 Copy

InChIKey:

SVQVPTIJKNTGFA-UHFFFAOYAT

Std. InChI:

InChI=1S/C21H20ClNO3S2/c1-2-23-20(24)19(28-21(23)27)14-15-7-5-8-16(13-15)25-11-6-12-26-18-10-4-3-9-17(18)22/h3-5,7-10,13-14H,2,6,11-12H2,1H3 Copy

Std. InChIKey:

SVQVPTIJKNTGFA-UHFFFAOYSA-N

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Predicted Properties

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

ACD/LogP:	5.05	# of Rule of 5 Violations:	1
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:	4	#H bond donors:	0
#Freely Rotating Bonds:	8	Polar Surface Area:	96.16 Å²
Index of Refraction:	1.669	Molar Refractivity:	118.2 cm³
Molar Volume:	316.5 cm³	Polarizability:	46.86 10^-24cm³
Surface Tension:	65 dyne/cm	Density:	1.37 g/cm³
Flash Point:	296.7 °C	Enthalpy of Vaporization:	85.13 kJ/mol
Boiling Point:	567 °C at 760 mmHg	Vapour Pressure:	7.11E-13 mmHg at 25°C

                    
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  4.99

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  603.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  261.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.55E-013  (Modified Grain method)
    Subcooled liquid VP: 5.92E-011 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):  0.1026
       log Kow used: 4.99 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.31027 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Thiazolidinones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.01E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.626E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.99  (KowWin est)
  Log Kaw used:  -10.085  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.075
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8325
   Biowin2 (Non-Linear Model)     :   0.8827
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8631  (months      )
   Biowin4 (Primary Survey Model) :   3.4160  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2143
   Biowin6 (MITI Non-Linear Model):   0.0186
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5906
 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):  7.89E-009 Pa (5.92E-011 mm Hg)
  Log Koa (Koawin est  ): 15.075
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  380 
       Octanol/air (Koa) model:  292 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  93.5844 E-12 cm3/molecule-sec
      Half-Life =     0.114 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.372 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): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.328E+004
      Log Koc:  4.522 

 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 = 3.144 (BCF = 1392)
       log Kow used: 4.99 (estimated)

 Volatilization from Water:
    Henry LC:  2.01E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.068E+008  hours   (2.528E+007 days)
    Half-Life from Model Lake :  6.62E+009  hours   (2.758E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              77.38  percent
    Total biodegradation:        0.68  percent
    Total sludge adsorption:    76.71  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       0.0352          2.27         1000       
   Water     8.26            1.44e+003    1000       
   Soil      67              2.88e+003    1000       
   Sediment  24.7            1.3e+004     0          
     Persistence Time: 2.42e+003 hr

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