ChemSpider 2D Image | 3-(5-{(Z)-[2,4-Dioxo-3-(2-propyn-1-yl)-1,3-thiazolidin-5-ylidene]methyl}-2-furyl)benzoic acid | C18H11NO5S

3-(5-{(Z)-[2,4-Dioxo-3-(2-propyn-1-yl)-1,3-thiazolidin-5-ylidene]methyl}-2-furyl)benzoic acid

  • Molecular FormulaC18H11NO5S
  • Average mass353.349 Da
  • Monoisotopic mass353.035797 Da
  • ChemSpider ID1709938
  • Double-bond stereo - Double-bond stereo


More details:






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

3-(5-{(Z)-[2,4-Dioxo-3-(2-propin-1-yl)-1,3-thiazolidin-5-yliden]methyl}-2-furyl)benzoesäure [German] [ACD/IUPAC Name]
3-(5-{(Z)-[2,4-Dioxo-3-(2-propyn-1-yl)-1,3-thiazolidin-5-ylidene]methyl}-2-furyl)benzoic acid [ACD/IUPAC Name]
3-(5-{(Z)-[2,4-Dioxo-3-(prop-2-yn-1-yl)-1,3-thiazolidin-5-ylidene]methyl}-2-furyl)benzoic acid
Acide 3-(5-{(Z)-[2,4-dioxo-3-(2-propyn-1-yl)-1,3-thiazolidin-5-ylidène]méthyl}-2-furyl)benzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 3-[5-[(Z)-[2,4-dioxo-3-(2-propyn-1-yl)-5-thiazolidinylidene]methyl]-2-furanyl]- [ACD/Index Name]
(Z)-3-(5-((2,4-dioxo-3-(prop-2-yn-1-yl)thiazolidin-5-ylidene)methyl)furan-2-yl)benzoic acid
3-(5-{(Z)-[2,4-dioxo-3-(prop-2-yn-1-yl)-1,3-thiazolidin-5-ylidene]methyl}furan-2-yl)benzoic acid
3-(5-{[2,4-dioxo-3-(2-propynyl)-1,3-thiazolidin-5-ylidene]methyl}-2-furyl)benzoic acid
3-[5-(2,4-Dioxo-3-prop-2-ynyl-thiazolidin-5-ylidenemethyl)-furan-2-yl]-benzoic acid
3-[5-[(Z)-(2,4-dioxo-3-prop-2-ynyl-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoic acid
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.5±0.1 g/cm3
Boiling Point: 587.1±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 92.2±3.0 kJ/mol
Flash Point: 308.9±32.9 °C
Index of Refraction: 1.699
Molar Refractivity: 92.1±0.3 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.15
ACD/LogD (pH 5.5): 1.93
ACD/BCF (pH 5.5): 7.62
ACD/KOC (pH 5.5): 56.77
ACD/LogD (pH 7.4): 0.46
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.92
Polar Surface Area: 113 Å2
Polarizability: 36.5±0.5 10-24cm3
Surface Tension: 72.0±3.0 dyne/cm
Molar Volume: 238.5±3.0 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) =  3.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  618.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  267.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.18E-014  (Modified Grain method)
    Subcooled liquid VP: 2.41E-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):  11.32
       log Kow used: 3.18 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.2013 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.71E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.128E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.18  (KowWin est)
  Log Kaw used:  -11.501  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.681
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7562
   Biowin2 (Non-Linear Model)     :   0.6019
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5062  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3457  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1428
   Biowin6 (MITI Non-Linear Model):   0.0171
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4815
 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):  3.21E-009 Pa (2.41E-011 mm Hg)
  Log Koa (Koawin est  ): 14.681
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  934 
       Octanol/air (Koa) model:  118 
   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 = 120.7362 E-12 cm3/molecule-sec
      Half-Life =     0.089 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.063 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.103000 E-17 cm3/molecule-sec
      Half-Life =     0.545 Days (at 7E11 mol/cm3)
      Half-Life =     13.078 Hrs
   Reaction With Nitrate Radicals May Be Important!
   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    :  1938
      Log Koc:  3.287 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 3.18 (estimated)

 Volatilization from Water:
    Henry LC:  7.71E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.427E+010  hours   (5.948E+008 days)
    Half-Life from Model Lake : 1.557E+011  hours   (6.488E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               7.55  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.41  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       0.0259          1.83         1000       
   Water     14.3            900          1000       
   Soil      85.1            1.8e+003     1000       
   Sediment  0.491           8.1e+003     0          
     Persistence Time: 1.46e+003 hr




                    

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