InChI=1/C23H23NO2S2/c1-3-5-8-17-11-13-19(14-12-17)24-22(25)21(28-23(24)27)16-18-9-6-7-10-20(18)26-15-4-2/h4,6-7,9-14,16H,2-3,5,8,15H2,1H3

Inherent Properties, Identifiers and References

ChemSpider ID:	3709932
Empirical Formula:	C₂₃H₂₃NO₂S₂
Molecular Weight:	409.5642
Nominal Mass:	409 Da
Average Mass:	409.5642 Da
Monoisotopic Mass:	409.117019 Da

Systematic Name:

3-(4-butylphenyl)-5-{[2-(prop-2-en-1-yloxy)phenyl]methylidene}-2-thioxo-1,3-thiazolidin-4-one

SMILES:

S=C2SC(C(=O)N2c1ccc(cc1)CCCC)=Cc3ccccc3OC\C=C Copy

InChI:

InChI=1/C23H23NO2S2/c1-3-5-8-17-11-13-19(14-12-17)24-22(25)21(28-23(24)27)16-18-9-6-7-10-20(18)26-15-4-2/h4,6-7,9-14,16H,2-3,5,8,15H2,1H3 Copy

InChIKey:

MEBVYJKFIPZFQL-UHFFFAOYAH

Std. InChI:

InChI=1S/C23H23NO2S2/c1-3-5-8-17-11-13-19(14-12-17)24-22(25)21(28-23(24)27)16-18-9-6-7-10-20(18)26-15-4-2/h4,6-7,9-14,16H,2-3,5,8,15H2,1H3 Copy

Std. InChIKey:

MEBVYJKFIPZFQL-UHFFFAOYSA-N

Patents

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Predicted Properties

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

ACD/LogP:	7.32	# of Rule of 5 Violations:	1
ACD/LogD (pH 5.5):	7.32	ACD/LogD (pH 7.4):	7.32
ACD/BCF (pH 5.5):	215883.27	ACD/BCF (pH 7.4):	215883.27
ACD/KOC (pH 5.5):	228986.25	ACD/KOC (pH 7.4):	228986.25
#H bond acceptors:	3	#H bond donors:	0
#Freely Rotating Bonds:	8	Polar Surface Area:	86.93 Å²
Index of Refraction:	1.66	Molar Refractivity:	120.66 cm³
Molar Volume:	326.7 cm³	Polarizability:	47.83 10^-24cm³
Surface Tension:	59.8 dyne/cm	Density:	1.25 g/cm³
Flash Point:	290.2 °C	Enthalpy of Vaporization:	83.78 kJ/mol
Boiling Point:	556.2 °C at 760 mmHg	Vapour Pressure:	2.07E-12 mmHg at 25°C

                    
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  5.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  595.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  257.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.87E-013  (Modified Grain method)
    Subcooled liquid VP: 9.82E-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):  0.02394
       log Kow used: 5.91 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.081464 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 :   2.13E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.460E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.91  (KowWin est)
  Log Kaw used:  -7.060  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.970
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0577
   Biowin2 (Non-Linear Model)     :   0.9896
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4052  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7399  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0010
   Biowin6 (MITI Non-Linear Model):   0.0079
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0524
 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):  1.31E-008 Pa (9.82E-011 mm Hg)
  Log Koa (Koawin est  ): 12.970
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  229 
       Octanol/air (Koa) model:  2.29 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.995 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 103.3348 E-12 cm3/molecule-sec
      Half-Life =     0.104 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.242 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     3.300000 E-17 cm3/molecule-sec
      Half-Life =     0.347 Days (at 7E11 mol/cm3)
      Half-Life =      8.335 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    :  3.48E+004
      Log Koc:  4.542 

 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 = 3.851 (BCF = 7098)
       log Kow used: 5.91 (estimated)

 Volatilization from Water:
    Henry LC:  2.13E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.563E+005  hours   (2.318E+004 days)
    Half-Life from Model Lake : 6.069E+006  hours   (2.529E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              91.73  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    90.96  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       0.0343          1.91         1000       
   Water     4.44            900          1000       
   Soil      38.2            1.8e+003     1000       
   Sediment  57.3            8.1e+003     0          
     Persistence Time: 2.42e+003 hr

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