ChemSpider 2D Image | 3-[(3-{(5Z)-4-Oxo-5-[(2E)-3-phenyl-2-propen-1-ylidene]-2-thioxo-1,3-thiazolidin-3-yl}propanoyl)amino]propanoate | C18H17N2O4S2

3-[(3-{(5Z)-4-Oxo-5-[(2E)-3-phenyl-2-propen-1-ylidene]-2-thioxo-1,3-thiazolidin-3-yl}propanoyl)amino]propanoate

  • Molecular FormulaC18H17N2O4S2
  • Average mass389.469 Da
  • Monoisotopic mass389.063507 Da
  • ChemSpider ID5890475

  • Charge - Charge

    Double-bond stereo - Double-bond stereo

More details:

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

3-[(3-{(5Z)-4-Oxo-5-[(2E)-3-phenyl-2-propen-1-yliden]-2-thioxo-1,3-thiazolidin-3-yl}propanoyl)amino]propanoat [German] [ACD/IUPAC Name]
3-[(3-{(5Z)-4-Oxo-5-[(2E)-3-phenyl-2-propen-1-ylidene]-2-thioxo-1,3-thiazolidin-3-yl}propanoyl)amino]propanoate [ACD/IUPAC Name]
3-[(3-{(5Z)-4-Oxo-5-[(2E)-3-phényl-2-propén-1-ylidène]-2-thioxo-1,3-thiazolidin-3-yl}propanoyl)amino]propanoate [French] [ACD/IUPAC Name]
β-Alanine, N-[1-oxo-3-[(5Z)-4-oxo-5-[(2E)-3-phenyl-2-propen-1-ylidene]-2-thioxo-3-thiazolidinyl]propyl]-, ion(1-) [ACD/Index Name]

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

ZINC05234150 [DBID]

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

Density:
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 0.51
ACD/LogD (pH 5.5): -0.34
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 3.82
ACD/LogD (pH 7.4): -2.11
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 147 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  1.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  682.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  297.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.56E-016  (Modified Grain method)
    Subcooled liquid VP: 5.01E-013 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):  465.8
       log Kow used: 1.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  67782 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.96E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.030E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.03  (KowWin est)
  Log Kaw used:  -14.791  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.821
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1827
   Biowin2 (Non-Linear Model)     :   0.9950
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6145  (weeks-months)
   Biowin4 (Primary Survey Model) :   4.0857  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2422
   Biowin6 (MITI Non-Linear Model):   0.0312
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4885
 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):  6.68E-011 Pa (5.01E-013 mm Hg)
  Log Koa (Koawin est  ): 15.821
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.49E+004 
       Octanol/air (Koa) model:  1.63E+003 
   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 = 112.4212 E-12 cm3/molecule-sec
      Half-Life =     0.095 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.142 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     9.720000 E-17 cm3/molecule-sec
      Half-Life =     0.118 Days (at 7E11 mol/cm3)
      Half-Life =      2.830 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    :  339.9
      Log Koc:  2.531 

 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: 1.03 (estimated)

 Volatilization from Water:
    Henry LC:  3.96E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.922E+013  hours   (1.217E+012 days)
    Half-Life from Model Lake : 3.187E+014  hours   (1.328E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  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       0.00197         1.26         1000       
   Water     40.5            900          1000       
   Soil      59.5            1.8e+003     1000       
   Sediment  0.0859          8.1e+003     0          
     Persistence Time: 1.05e+003 hr

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