ChemSpider 2D Image | N-(2-Nitrophenyl)-2-[(5Z)-4-oxo-2-thioxo-5-(3,4,5-trimethoxybenzylidene)-1,3-thiazolidin-3-yl]acetamide | C21H19N3O7S2

N-(2-Nitrophenyl)-2-[(5Z)-4-oxo-2-thioxo-5-(3,4,5-trimethoxybenzylidene)-1,3-thiazolidin-3-yl]acetamide

  • Molecular FormulaC21H19N3O7S2
  • Average mass489.522 Da
  • Monoisotopic mass489.066437 Da
  • ChemSpider ID4745863

  • Double-bond stereo - Double-bond stereo

More details:

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

3-Thiazolidineacetamide, N-(2-nitrophenyl)-4-oxo-2-thioxo-5-[(3,4,5-trimethoxyphenyl)methylene]-, (5Z)- [ACD/Index Name]
N-(2-Nitrophenyl)-2-[(5Z)-4-oxo-2-thioxo-5-(3,4,5-trimethoxybenzyliden)-1,3-thiazolidin-3-yl]acetamid [German] [ACD/IUPAC Name]
N-(2-Nitrophenyl)-2-[(5Z)-4-oxo-2-thioxo-5-(3,4,5-trimethoxybenzylidene)-1,3-thiazolidin-3-yl]acetamide [ACD/IUPAC Name]
N-(2-Nitrophényl)-2-[(5Z)-4-oxo-2-thioxo-5-(3,4,5-triméthoxybenzylidène)-1,3-thiazolidin-3-yl]acétamide [French] [ACD/IUPAC Name]
307541-27-1 [RN]
N-(2-nitrophenyl)-2-[(5Z)-4-oxo-2-sulfanylidene-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]acetamide
N-(2-Nitro-phenyl)-2-[4-oxo-2-thioxo-5-(3,4,5-trimethoxy-benzylidene)-thiazolidin-3-yl]-acetamide
N-{2-nitrophenyl}-2-[4-oxo-2-thioxo-5-(3,4,5-trimethoxybenzylidene)-1,3-thiazolidin-3-yl]acetamide
UXZNAXWTPXGDID-YVLHZVERSA-N

    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: 1.692
    Molar Refractivity: 124.9±0.4 cm3
    #H bond acceptors: 10
    #H bond donors: 1
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 1
    ACD/LogP: 2.55
    ACD/LogD (pH 5.5): 2.38
    ACD/BCF (pH 5.5): 37.64
    ACD/KOC (pH 5.5): 467.15
    ACD/LogD (pH 7.4): 2.38
    ACD/BCF (pH 7.4): 37.64
    ACD/KOC (pH 7.4): 467.14
    Polar Surface Area: 180 Å2
    Polarizability: 49.5±0.5 10-24cm3
    Surface Tension: 78.0±5.0 dyne/cm
    Molar Volume: 326.1±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) =  1.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  748.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  328.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.93E-018  (Modified Grain method)
    Subcooled liquid VP: 8.04E-015 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):  26.3
       log Kow used: 1.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  42.748 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.14E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.176E-020 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.30  (KowWin est)
  Log Kaw used:  -14.058  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.358
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0255
   Biowin2 (Non-Linear Model)     :   0.9966
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6650  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.6753  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0133
   Biowin6 (MITI Non-Linear Model):   0.0009
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8385
 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):  1.07E-012 Pa (8.04E-015 mm Hg)
  Log Koa (Koawin est  ): 15.358
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.8E+006 
       Octanol/air (Koa) model:  560 
   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 = 246.8956 E-12 cm3/molecule-sec
      Half-Life =     0.043 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.520 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    :  2972
      Log Koc:  3.473 

 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 = 0.303 (BCF = 2.008)
       log Kow used: 1.30 (estimated)

 Volatilization from Water:
    Henry LC:  2.14E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.053E+012  hours   (2.522E+011 days)
    Half-Life from Model Lake : 6.603E+013  hours   (2.751E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               1.93  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.83  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       0.0357          0.963        1000       
   Water     47.5            4.32e+003    1000       
   Soil      52.4            8.64e+003    1000       
   Sediment  0.113           3.89e+004    0          
     Persistence Time: 1.17e+003 hr

    Click to predict properties on the Chemicalize site


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