ChemSpider 2D Image | {(5Z)-5-[(2E)-3-(2-Nitrophenyl)-2-propen-1-ylidene]-4-oxo-2-thioxo-1,3-thiazolidin-3-yl}acetic acid | C14H10N2O5S2

{(5Z)-5-[(2E)-3-(2-Nitrophenyl)-2-propen-1-ylidene]-4-oxo-2-thioxo-1,3-thiazolidin-3-yl}acetic acid

  • Molecular FormulaC14H10N2O5S2
  • Average mass350.370 Da
  • Monoisotopic mass350.003113 Da
  • ChemSpider ID1363431

  • Double-bond stereo - Double-bond stereo

More details:

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

{(5Z)-5-[(2E)-3-(2-Nitrophenyl)-2-propen-1-yliden]-4-oxo-2-thioxo-1,3-thiazolidin-3-yl}essigsäure [German] [ACD/IUPAC Name]
{(5Z)-5-[(2E)-3-(2-Nitrophenyl)-2-propen-1-ylidene]-4-oxo-2-thioxo-1,3-thiazolidin-3-yl}acetic acid [ACD/IUPAC Name]
{(5Z)-5-[(2E)-3-(2-Nitrophenyl)prop-2-en-1-ylidene]-4-oxo-2-thioxo-1,3-thiazolidin-3-yl}acetic acid
3-Thiazolidineacetic acid, 5-[(2E)-3-(2-nitrophenyl)-2-propen-1-ylidene]-4-oxo-2-thioxo-, (5Z)- [ACD/Index Name]
Acide {(5Z)-5-[(2E)-3-(2-nitrophényl)-2-propén-1-ylidène]-4-oxo-2-thioxo-1,3-thiazolidin-3-yl}acétique [French] [ACD/IUPAC Name]
{(5E)-5-[(2E)-3-(2-nitrophenyl)prop-2-en-1-ylidene]-4-oxo-2-thioxo-1,3-thiazolidin-3-yl}acetic acid
{5-[3-(2-Nitrophenyl)-2-propen-1-ylidene]-4-oxo-2-thioxo-1,3-thiazolidin-3-yl}acetic acid [ACD/IUPAC Name]
2-((Z)-5-((E)-3-(2-nitrophenyl)allylidene)-4-oxo-2-thioxothiazolidin-3-yl)acetic acid
2-[(5Z)-5-[(E)-3-(2-nitrophenyl)prop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
2-{5-[(2E)-3-(2-nitrophenyl)prop-2-enylidene]-4-oxo-2-thioxo-1,3-thiazolidin-3-yl}acetic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BIM-0005724.P001 [DBID]

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

    Density: 1.6±0.1 g/cm3
    Boiling Point: 592.3±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 92.9±3.0 kJ/mol
    Flash Point: 312.0±32.9 °C
    Index of Refraction: 1.744
    Molar Refractivity: 88.2±0.4 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 1.02
    ACD/LogD (pH 5.5): -0.67
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.43
    ACD/LogD (pH 7.4): -2.25
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 161 Å2
    Polarizability: 34.9±0.5 10-24cm3
    Surface Tension: 93.1±5.0 dyne/cm
    Molar Volume: 217.6±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) =  1.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  595.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  257.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.89E-013  (Modified Grain method)
    Subcooled liquid VP: 9.85E-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):  71.46
       log Kow used: 1.81 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  12777 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.35E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.864E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.81  (KowWin est)
  Log Kaw used:  -12.863  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.673
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5585
   Biowin2 (Non-Linear Model)     :   0.2422
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5657  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8249  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1091
   Biowin6 (MITI Non-Linear Model):   0.0009
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3354
 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):  1.31E-008 Pa (9.85E-011 mm Hg)
  Log Koa (Koawin est  ): 14.673
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  228 
       Octanol/air (Koa) model:  116 
   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 =  86.8212 E-12 cm3/molecule-sec
      Half-Life =     0.123 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.478 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    :  99.75
      Log Koc:  1.999 

 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: 1.81 (estimated)

 Volatilization from Water:
    Henry LC:  3.35E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.271E+011  hours   (1.363E+010 days)
    Half-Life from Model Lake : 3.569E+012  hours   (1.487E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               2.10  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.01  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       0.000541        1.45         1000       
   Water     26.7            900          1000       
   Soil      73.2            1.8e+003     1000       
   Sediment  0.0846          8.1e+003     0          
     Persistence Time: 1.32e+003 hr

    Click to predict properties on the Chemicalize site


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