ChemSpider 2D Image | 4-[({(2E)-2-[(2E)-(2-Furylmethylene)hydrazono]-4-oxo-1,3-thiazolidin-5-yl}acetyl)amino]butanoic acid | C14H16N4O5S

4-[({(2E)-2-[(2E)-(2-Furylmethylene)hydrazono]-4-oxo-1,3-thiazolidin-5-yl}acetyl)amino]butanoic acid

  • Molecular FormulaC14H16N4O5S
  • Average mass352.366 Da
  • Monoisotopic mass352.084137 Da
  • ChemSpider ID12228349

  • Double-bond stereo - Double-bond stereo

More details:

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

4-[({(2E)-2-[(2E)-(2-Furylmethylene)hydrazono]-4-oxo-1,3-thiazolidin-5-yl}acetyl)amino]butanoic acid
4-[({2-[(2E)-2-(2-Furylmethylen)hydrazino]-4-oxo-4,5-dihydro-1,3-thiazol-5-yl}acetyl)amino]butansäure [German] [ACD/IUPAC Name]
4-[({2-[(2E)-2-(2-Furylmethylene)hydrazino]-4-oxo-4,5-dihydro-1,3-thiazol-5-yl}acetyl)amino]butanoic acid [ACD/IUPAC Name]
Acide 4-[(2-{2-[(2E)-2-(2-furylméthylène)hydrazino]-4-oxo-4,5-dihydro-1,3-thiazol-5-yl}acétyl)amino]butanoïque [French] [ACD/IUPAC Name]
Butanoic acid, 4-[[2-[(2E)-2-[(2E)-2-(2-furanylmethylene)hydrazinylidene]-4-oxo-5-thiazolidinyl]acetyl]amino]- [ACD/Index Name]
4-(2-((E)-2-((E)-(furan-2-ylmethylene)hydrazono)-4-oxothiazolidin-5-yl)acetamido)butanoic acid
4-[({(2E)-2-[(2E)-(furan-2-ylmethylidene)hydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl}acetyl)amino]butanoic acid
4-[({2-[(2-furylmethylene)hydrazono]-4-oxo-1,3-thiazolidin-5-yl}acetyl)amino]butanoic acid
4-[[2-[2-[(2E)-2-(furan-2-ylmethylidene)hydrazinyl]-4-oxo-1,3-thiazol-5-yl]acetyl]amino]butanoic acid
4-{2-[(2E)-2-[(E)-2-[(furan-2-yl)methylidene]hydrazin-1-ylidene]-4-oxo-1,3-thiazolidin-5-yl]acetamido}butanoic acid
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.679
Molar Refractivity: 86.8±0.5 cm3
#H bond acceptors: 9
#H bond donors: 3
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: -0.36
ACD/LogD (pH 5.5): -0.63
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 3.95
ACD/LogD (pH 7.4): -2.44
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 159 Å2
Polarizability: 34.4±0.5 10-24cm3
Surface Tension: 66.1±7.0 dyne/cm
Molar Volume: 229.9±7.0 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) =  0.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  621.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  269.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.23E-014  (Modified Grain method)
    Subcooled liquid VP: 2.04E-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):  201.6
       log Kow used: 0.19 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.2189e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.17E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.728E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.19  (KowWin est)
  Log Kaw used:  -18.675  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.865
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0728
   Biowin2 (Non-Linear Model)     :   0.9825
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6767  (weeks-months)
   Biowin4 (Primary Survey Model) :   4.1358  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3233
   Biowin6 (MITI Non-Linear Model):   0.0738
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2227
 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):  2.72E-009 Pa (2.04E-011 mm Hg)
  Log Koa (Koawin est  ): 18.865
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.1E+003 
       Octanol/air (Koa) model:  1.8E+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 = 149.2888 E-12 cm3/molecule-sec
      Half-Life =     0.072 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.860 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  1375
      Log Koc:  3.138 

 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: 0.19 (estimated)

 Volatilization from Water:
    Henry LC:  5.17E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.126E+017  hours   (8.858E+015 days)
    Half-Life from Model Lake : 2.319E+018  hours   (9.663E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       5.84e-009       1.72         1000       
   Water     45.4            900          1000       
   Soil      54.5            1.8e+003     1000       
   Sediment  0.0885          8.1e+003     0          
     Persistence Time: 986 hr

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