ChemSpider 2D Image | (5Z)-5-[2-Oxo-2-(1-piperidinyl)ethylidene]-1,3-thiazolidine-2,4-dione | C10H12N2O3S

(5Z)-5-[2-Oxo-2-(1-piperidinyl)ethylidene]-1,3-thiazolidine-2,4-dione

  • Molecular FormulaC10H12N2O3S
  • Average mass240.279 Da
  • Monoisotopic mass240.056870 Da
  • ChemSpider ID1127923
  • Double-bond stereo - Double-bond stereo


More details:






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

(5Z)-5-[2-Oxo-2-(1-piperidinyl)ethyliden]-1,3-thiazolidin-2,4-dion [German] [ACD/IUPAC Name]
(5Z)-5-[2-Oxo-2-(1-piperidinyl)ethylidene]-1,3-thiazolidine-2,4-dione [ACD/IUPAC Name]
(5Z)-5-[2-Oxo-2-(1-pipéridinyl)éthylidène]-1,3-thiazolidine-2,4-dione [French] [ACD/IUPAC Name]
(5Z)-5-[2-oxo-2-(piperidin-1-yl)ethylidene]-1,3-thiazolidine-2,4-dione
2,4-Thiazolidinedione, 5-[2-oxo-2-(1-piperidinyl)ethylidene]-, (5Z)- [ACD/Index Name]
(5Z)-5-(2-oxo-2-piperidin-1-ylethylidene)-1,3-thiazolidine-2,4-dione
(Z)-5-(2-oxo-2-(piperidin-1-yl)ethylidene)thiazolidine-2,4-dione
429652-69-7 [RN]
4-Hydroxy-5-(2-oxo-2-piperidin-1-yl-ethylidene)-5H-thiazol-2-one
5-(2-oxo-2-piperidylethylidene)-1,3-thiazolidine-2,4-dione
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC01182602 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.679
Molar Refractivity: 61.0±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: -0.65
ACD/LogD (pH 5.5): 0.09
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 26.30
ACD/LogD (pH 7.4): -0.44
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 7.82
Polar Surface Area: 92 Å2
Polarizability: 24.2±0.5 10-24cm3
Surface Tension: 76.4±3.0 dyne/cm
Molar Volume: 161.7±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) =  1.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  532.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  227.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.82E-011  (Modified Grain method)
    Subcooled liquid VP: 4.21E-009 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):  3048
       log Kow used: 1.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.5409e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.11E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.925E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.10  (KowWin est)
  Log Kaw used:  -10.343  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.443
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8433
   Biowin2 (Non-Linear Model)     :   0.9079
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6140  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7065  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2288
   Biowin6 (MITI Non-Linear Model):   0.0900
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4054
 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):  5.61E-007 Pa (4.21E-009 mm Hg)
  Log Koa (Koawin est  ): 11.443
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.34 
       Octanol/air (Koa) model:  0.0681 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.995 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  0.845 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  51.2047 E-12 cm3/molecule-sec
      Half-Life =     0.209 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.507 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  63.57
      Log Koc:  1.803 

 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 = 0.151 (BCF = 1.415)
       log Kow used: 1.10 (estimated)

 Volatilization from Water:
    Henry LC:  1.11E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.176E+008  hours   (3.407E+007 days)
    Half-Life from Model Lake : 8.919E+009  hours   (3.716E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.90  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       0.0044          4.86         1000       
   Water     39.5            900          1000       
   Soil      60.4            1.8e+003     1000       
   Sediment  0.0854          8.1e+003     0          
     Persistence Time: 1.07e+003 hr




                    

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