ChemSpider 2D Image | 2-[(5Z)-5-Benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide | C16H13N3O4S

2-[(5Z)-5-Benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide

  • Molecular FormulaC16H13N3O4S
  • Average mass343.357 Da
  • Monoisotopic mass343.062683 Da
  • ChemSpider ID1276448

  • Double-bond stereo - Double-bond stereo

More details:

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

2-[(5Z)-5-Benzyliden-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(5-methyl-1,2-oxazol-3-yl)acetamid [German] [ACD/IUPAC Name]
2-[(5Z)-5-Benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide [ACD/IUPAC Name]
2-[(5Z)-5-Benzylidène-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(5-méthyl-1,2-oxazol-3-yl)acétamide [French] [ACD/IUPAC Name]
3-Thiazolidineacetamide, N-(5-methyl-3-isoxazolyl)-2,4-dioxo-5-(phenylmethylene)-, (5Z)- [ACD/Index Name]
2-(5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl)-N-(5-methyl-3-isoxazolyl)acetamide
2-[(5Z)-5-benzal-2,4-diketo-thiazolidin-3-yl]-N-(5-methylisoxazol-3-yl)acetamide
2-[2,4-dioxo-5-(phenylmethylene)(1,3-thiazolidin-3-yl)]-N-(5-methylisoxazol-3- yl)acetamide
2-[2,4-dioxo-5-(phenylmethylene)(1,3-thiazolidin-3-yl)]-N-(5-methylisoxazol-3-yl)acetamide
5627-04-3 [RN]

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

BAS 00683279 [DBID]
BIM-0026366.P001 [DBID]
MLS000578778 [DBID]
SMR000186567 [DBID]
ZINC01776527 [DBID]

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: 1.710
Molar Refractivity: 90.2±0.3 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.90
ACD/LogD (pH 5.5): 2.04
ACD/BCF (pH 5.5): 20.91
ACD/KOC (pH 5.5): 306.72
ACD/LogD (pH 7.4): 2.04
ACD/BCF (pH 7.4): 20.91
ACD/KOC (pH 7.4): 306.71
Polar Surface Area: 118 Å2
Polarizability: 35.8±0.5 10-24cm3
Surface Tension: 77.0±3.0 dyne/cm
Molar Volume: 230.9±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) =  0.99

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  619.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  268.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.79E-014  (Modified Grain method)
    Subcooled liquid VP: 2.26E-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):  964.2
       log Kow used: 0.99 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  789.65 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.45E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.244E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.99  (KowWin est)
  Log Kaw used:  -12.740  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.730
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9770
   Biowin2 (Non-Linear Model)     :   0.9609
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3333  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4941  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0364
   Biowin6 (MITI Non-Linear Model):   0.0066
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5055
 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):  3.01E-009 Pa (2.26E-011 mm Hg)
  Log Koa (Koawin est  ): 13.730
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  996 
       Octanol/air (Koa) model:  13.2 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 198.4362 E-12 cm3/molecule-sec
      Half-Life =     0.054 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.647 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
   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    :  1595
      Log Koc:  3.203 

 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: 0.99 (estimated)

 Volatilization from Water:
    Henry LC:  4.45E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.438E+011  hours   (1.016E+010 days)
    Half-Life from Model Lake :  2.66E+012  hours   (1.108E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  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       0.00402         1.18         1000       
   Water     41.1            900          1000       
   Soil      58.8            1.8e+003     1000       
   Sediment  0.0865          8.1e+003     0          
     Persistence Time: 1.02e+003 hr

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