ChemSpider 2D Image | 3-[(5E)-5-(2-Furylmethylene)-4-oxo-2-thioxo-1,3-thiazolidin-3-yl]-N-(2-nitrophenyl)propanamide | C17H13N3O5S2

3-[(5E)-5-(2-Furylmethylene)-4-oxo-2-thioxo-1,3-thiazolidin-3-yl]-N-(2-nitrophenyl)propanamide

  • Molecular FormulaC17H13N3O5S2
  • Average mass403.432 Da
  • Monoisotopic mass403.029663 Da
  • ChemSpider ID4842042

  • Double-bond stereo - Double-bond stereo

More details:

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

3-[(5E)-5-(2-Furylmethylen)-4-oxo-2-thioxo-1,3-thiazolidin-3-yl]-N-(2-nitrophenyl)propanamid [German] [ACD/IUPAC Name]
3-[(5E)-5-(2-Furylmethylene)-4-oxo-2-thioxo-1,3-thiazolidin-3-yl]-N-(2-nitrophenyl)propanamide [ACD/IUPAC Name]
3-[(5E)-5-(2-Furylméthylène)-4-oxo-2-thioxo-1,3-thiazolidin-3-yl]-N-(2-nitrophényl)propanamide [French] [ACD/IUPAC Name]
3-Thiazolidinepropanamide, 5-(2-furanylmethylene)-N-(2-nitrophenyl)-4-oxo-2-thioxo-, (5E)- [ACD/Index Name]
3-(5-Furan-2-ylmethylene-4-oxo-2-thioxo-thiazolidin-3-yl)-N-(2-nitro-phenyl)-propionamide
3-[5-(2-furylmethylene)-4-oxo-2-thioxo(1,3-thiazolidin-3-yl)]-N-(2-nitrophenyl)propanamide

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

ZINC05376071 [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:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.723
Molar Refractivity: 102.9±0.4 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.58
ACD/LogD (pH 5.5): 2.35
ACD/BCF (pH 5.5): 35.87
ACD/KOC (pH 5.5): 451.34
ACD/LogD (pH 7.4): 2.35
ACD/BCF (pH 7.4): 35.87
ACD/KOC (pH 7.4): 451.34
Polar Surface Area: 166 Å2
Polarizability: 40.8±0.5 10-24cm3
Surface Tension: 85.1±5.0 dyne/cm
Molar Volume: 259.7±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) =  1.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  669.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  291.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.19E-015  (Modified Grain method)
    Subcooled liquid VP: 1.09E-012 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):  46.13
       log Kow used: 1.65 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1072.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.87E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.369E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.65  (KowWin est)
  Log Kaw used:  -11.551  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.201
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6707
   Biowin2 (Non-Linear Model)     :   0.5384
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0296  (months      )
   Biowin4 (Primary Survey Model) :   3.5682  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2598
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2033
 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):  1.45E-010 Pa (1.09E-012 mm Hg)
  Log Koa (Koawin est  ): 13.201
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.06E+004 
       Octanol/air (Koa) model:  3.9 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 102.5394 E-12 cm3/molecule-sec
      Half-Life =     0.104 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.252 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
   Reaction With Nitrate Radicals May Be Important!
   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    :  1798
      Log Koc:  3.255 

 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 = 0.572 (BCF = 3.733)
       log Kow used: 1.65 (estimated)

 Volatilization from Water:
    Henry LC:  6.87E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.712E+010  hours   (7.132E+008 days)
    Half-Life from Model Lake : 1.867E+011  hours   (7.781E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               2.03  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.93  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       0.0838          2.1          1000       
   Water     36.7            1.44e+003    1000       
   Soil      63.1            2.88e+003    1000       
   Sediment  0.104           1.3e+004     0          
     Persistence Time: 1.02e+003 hr

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