ChemSpider 2D Image | 4-{5-[(Z)-{2,4-Dioxo-3-[2-oxo-2-(1-pyrrolidinyl)ethyl]-1,3-thiazolidin-5-ylidene}methyl]-2-furyl}-3-methylbenzoic acid | C22H20N2O6S

4-{5-[(Z)-{2,4-Dioxo-3-[2-oxo-2-(1-pyrrolidinyl)ethyl]-1,3-thiazolidin-5-ylidene}methyl]-2-furyl}-3-methylbenzoic acid

  • Molecular FormulaC22H20N2O6S
  • Average mass440.469 Da
  • Monoisotopic mass440.104218 Da
  • ChemSpider ID1020042
  • Double-bond stereo - Double-bond stereo


More details:






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

4-{5-[(Z)-{2,4-Dioxo-3-[2-oxo-2-(1-pyrrolidinyl)ethyl]-1,3-thiazolidin-5-yliden}methyl]-2-furyl}-3-methylbenzoesäure [German] [ACD/IUPAC Name]
4-{5-[(Z)-{2,4-Dioxo-3-[2-oxo-2-(1-pyrrolidinyl)ethyl]-1,3-thiazolidin-5-ylidene}methyl]-2-furyl}-3-methylbenzoic acid [ACD/IUPAC Name]
Acide 4-{5-[(Z)-{2,4-dioxo-3-[2-oxo-2-(1-pyrrolidinyl)éthyl]-1,3-thiazolidin-5-ylidène}méthyl]-2-furyl}-3-méthylbenzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 4-[5-[(Z)-[2,4-dioxo-3-[2-oxo-2-(1-pyrrolidinyl)ethyl]-5-thiazolidinylidene]methyl]-2-furanyl]-3-methyl- [ACD/Index Name]
(Z)-4-(5-((2,4-dioxo-3-(2-oxo-2-(pyrrolidin-1-yl)ethyl)thiazolidin-5-ylidene)methyl)furan-2-yl)-3-methylbenzoic acid
4-[5-({2,4-Dioxo-3-[2-oxo-2-(1-pyrrolidinyl)ethyl]-1,3-thiazolidin-5-ylidene}methyl)-2-furyl]-3-methylbenzoic acid [ACD/IUPAC Name]
4-[5-[(Z)-[2,4-dioxo-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-3-methylbenzoic acid
4-{5-[(Z)-{2,4-dioxo-3-[2-oxo-2-(pyrrolidin-1-yl)ethyl]-1,3-thiazolidin-5-ylidene}methyl]furan-2-yl}-3-methylbenzoic acid
4-{5-[2,4-Dioxo-3-(2-oxo-2-pyrrolidin-1-yl-ethyl)-thiazolidin-5-ylidenemethyl]-furan-2-yl}-3-methyl-benzoic acid
640264-32-0 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AH-487/41977009 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point: 670.3±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 103.5±3.0 kJ/mol
Flash Point: 359.2±34.3 °C
Index of Refraction: 1.676
Molar Refractivity: 114.3±0.3 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.30
ACD/LogD (pH 5.5): 1.99
ACD/BCF (pH 5.5): 9.16
ACD/KOC (pH 5.5): 71.15
ACD/LogD (pH 7.4): 0.44
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.00
Polar Surface Area: 133 Å2
Polarizability: 45.3±0.5 10-24cm3
Surface Tension: 68.9±3.0 dyne/cm
Molar Volume: 304.0±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) =  3.77

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  723.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  316.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.1E-017  (Modified Grain method)
    Subcooled liquid VP: 4.03E-014 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):  1.029
       log Kow used: 3.77 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  14.387 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 :   4.43E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.183E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.77  (KowWin est)
  Log Kaw used:  -15.742  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.512
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9795
   Biowin2 (Non-Linear Model)     :   0.9202
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1846  (months      )
   Biowin4 (Primary Survey Model) :   3.3569  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1224
   Biowin6 (MITI Non-Linear Model):   0.0105
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8427
 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):  5.37E-012 Pa (4.03E-014 mm Hg)
  Log Koa (Koawin est  ): 19.512
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.58E+005 
       Octanol/air (Koa) model:  7.98E+006 
   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 = 136.3660 E-12 cm3/molecule-sec
      Half-Life =     0.078 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.941 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): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5461
      Log Koc:  3.737 

 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: 3.77 (estimated)

 Volatilization from Water:
    Henry LC:  4.43E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.774E+014  hours   (1.156E+013 days)
    Half-Life from Model Lake : 3.026E+015  hours   (1.261E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              20.77  percent
    Total biodegradation:        0.25  percent
    Total sludge adsorption:    20.52  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       0.00114         1.65         1000       
   Water     8.91            1.44e+003    1000       
   Soil      89.6            2.88e+003    1000       
   Sediment  1.51            1.3e+004     0          
     Persistence Time: 2.83e+003 hr




                    

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