ChemSpider 2D Image | (5E)-5-[(2E)-3-(4-Nitrophenyl)-2-propen-1-ylidene]-2-thioxo-1,3-thiazolidin-4-one | C12H8N2O3S2

(5E)-5-[(2E)-3-(4-Nitrophenyl)-2-propen-1-ylidene]-2-thioxo-1,3-thiazolidin-4-one

  • Molecular FormulaC12H8N2O3S2
  • Average mass292.333 Da
  • Monoisotopic mass291.997620 Da
  • ChemSpider ID1152145

  • Double-bond stereo - Double-bond stereo

More details:

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

(5E)-5-[(2E)-3-(4-Nitrophenyl)-2-propen-1-yliden]-2-thioxo-1,3-thiazolidin-4-on [German] [ACD/IUPAC Name]
(5E)-5-[(2E)-3-(4-Nitrophenyl)-2-propen-1-ylidene]-2-thioxo-1,3-thiazolidin-4-one [ACD/IUPAC Name]
(5E)-5-[(2E)-3-(4-Nitrophényl)-2-propén-1-ylidène]-2-thioxo-1,3-thiazolidin-4-one [French] [ACD/IUPAC Name]
4-Thiazolidinone, 5-[(2E)-3-(4-nitrophenyl)-2-propen-1-ylidene]-2-thioxo-, (5E)- [ACD/Index Name]
5-[(2E)-3-(4-nitrophenyl)prop-2-enylidene]-2-thioxo-1,3-thiazolidin-4-one
5-[3-(4-Nitro-phenyl)-allylidene]-2-thioxo-thiazolidin-4-one

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

BAS 00430782 [DBID]
ZINC01227821 [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: 1.735
Molar Refractivity: 77.0±0.4 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.32
ACD/LogD (pH 5.5): 1.59
ACD/BCF (pH 5.5): 9.55
ACD/KOC (pH 5.5): 174.48
ACD/LogD (pH 7.4): 1.33
ACD/BCF (pH 7.4): 5.19
ACD/KOC (pH 7.4): 94.79
Polar Surface Area: 132 Å2
Polarizability: 30.5±0.5 10-24cm3
Surface Tension: 80.8±5.0 dyne/cm
Molar Volume: 192.0±5.0 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) =  1.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  533.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  228.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.48E-011  (Modified Grain method)
    Subcooled liquid VP: 3.79E-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):  125.8
       log Kow used: 1.93 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3592.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.03E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.583E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.93  (KowWin est)
  Log Kaw used:  -9.376  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.306
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5135
   Biowin2 (Non-Linear Model)     :   0.2769
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3294  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5230  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1671
   Biowin6 (MITI Non-Linear Model):   0.0010
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5481
 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):  5.05E-007 Pa (3.79E-009 mm Hg)
  Log Koa (Koawin est  ): 11.306
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.94 
       Octanol/air (Koa) model:  0.0497 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.995 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  0.799 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  73.9291 E-12 cm3/molecule-sec
      Half-Life =     0.145 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.736 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): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  788.7
      Log Koc:  2.897 

 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 = 0.782 (BCF = 6.06)
       log Kow used: 1.93 (estimated)

 Volatilization from Water:
    Henry LC:  1.03E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.719E+007  hours   (4.05E+006 days)
    Half-Life from Model Lake :  1.06E+009  hours   (4.418E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               2.19  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.09  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       0.0249          1.56         1000       
   Water     26.4            900          1000       
   Soil      73.5            1.8e+003     1000       
   Sediment  0.094           8.1e+003     0          
     Persistence Time: 1.16e+003 hr

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