ChemSpider 2D Image | (5Z)-5-(4-Butoxybenzylidene)-3-(2-furylmethyl)-2-thioxo-1,3-thiazolidin-4-one | C19H19NO3S2

(5Z)-5-(4-Butoxybenzylidene)-3-(2-furylmethyl)-2-thioxo-1,3-thiazolidin-4-one

  • Molecular FormulaC19H19NO3S2
  • Average mass373.489 Da
  • Monoisotopic mass373.080627 Da
  • ChemSpider ID1597201

  • Double-bond stereo - Double-bond stereo

More details:

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

(5Z)-5-(4-Butoxybenzyliden)-3-(2-furylmethyl)-2-thioxo-1,3-thiazolidin-4-on [German] [ACD/IUPAC Name]
(5Z)-5-(4-Butoxybenzylidene)-3-(2-furylmethyl)-2-thioxo-1,3-thiazolidin-4-one [ACD/IUPAC Name]
(5Z)-5-(4-Butoxybenzylidène)-3-(2-furylméthyl)-2-thioxo-1,3-thiazolidin-4-one [French] [ACD/IUPAC Name]
4-Thiazolidinone, 5-[(4-butoxyphenyl)methylene]-3-(2-furanylmethyl)-2-thioxo-, (5Z)- [ACD/Index Name]
(5Z)-5-(4-butoxybenzylidene)-3-(furan-2-ylmethyl)-2-thioxo-1,3-thiazolidin-4-one

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

ZINC02678009 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.3±0.1 g/cm3
Boiling Point: 524.5±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 79.8±3.0 kJ/mol
Flash Point: 271.0±32.9 °C
Index of Refraction: 1.660
Molar Refractivity: 104.1±0.4 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.40
ACD/LogD (pH 5.5): 3.48
ACD/BCF (pH 5.5): 261.97
ACD/KOC (pH 5.5): 1873.21
ACD/LogD (pH 7.4): 3.48
ACD/BCF (pH 7.4): 261.97
ACD/KOC (pH 7.4): 1873.21
Polar Surface Area: 100 Å2
Polarizability: 41.3±0.5 10-24cm3
Surface Tension: 63.7±5.0 dyne/cm
Molar Volume: 282.1±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) =  4.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  552.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  237.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.33E-012  (Modified Grain method)
    Subcooled liquid VP: 1.24E-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):  1.193
       log Kow used: 4.18 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9.0986 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.05E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.608E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.18  (KowWin est)
  Log Kaw used:  -8.685  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.865
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0202
   Biowin2 (Non-Linear Model)     :   0.9889
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5598  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8605  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0796
   Biowin6 (MITI Non-Linear Model):   0.0181
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6220
 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):  1.65E-007 Pa (1.24E-009 mm Hg)
  Log Koa (Koawin est  ): 12.865
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  18.1 
       Octanol/air (Koa) model:  1.8 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  0.993 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 184.1427 E-12 cm3/molecule-sec
      Half-Life =     0.058 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.697 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
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.601E+004
      Log Koc:  4.415 

 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 = 2.521 (BCF = 332)
       log Kow used: 4.18 (estimated)

 Volatilization from Water:
    Henry LC:  5.05E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.241E+007  hours   (9.336E+005 days)
    Half-Life from Model Lake : 2.444E+008  hours   (1.018E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              38.89  percent
    Total biodegradation:        0.39  percent
    Total sludge adsorption:    38.50  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       0.0437          1.26         1000       
   Water     15.5            900          1000       
   Soil      78.8            1.8e+003     1000       
   Sediment  5.58            8.1e+003     0          
     Persistence Time: 1.21e+003 hr

Click to predict properties on the Chemicalize site


Advertisement