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ChemSpider 2D Image | (5Z)-5-Benzylidene-3-[(E)-benzylideneamino]-2-thioxo-1,3-thiazolidin-4-one | C17H12N2OS2

(5Z)-5-Benzylidene-3-[(E)-benzylideneamino]-2-thioxo-1,3-thiazolidin-4-one

  • Molecular FormulaC17H12N2OS2
  • Average mass324.420 Da
  • Monoisotopic mass324.039093 Da
  • ChemSpider ID4494823

  • Double-bond stereo - Double-bond stereo

More details:

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

(5Z)-5-Benzyliden-3-[(E)-benzylidenamino]-2-thioxo-1,3-thiazolidin-4-on [German] [ACD/IUPAC Name]
(5Z)-5-Benzylidene-3-[(E)-benzylideneamino]-2-thioxo-1,3-thiazolidin-4-one [ACD/IUPAC Name]
(5Z)-5-Benzylidène-3-[(E)-benzylidèneamino]-2-thioxo-1,3-thiazolidin-4-one [French] [ACD/IUPAC Name]
(5Z)-5-Benzylidene-3-{[(E)-phenylmethylene]amino}-2-thioxo-1,3-thiazolidin-4-one
4-Thiazolidinone, 5-(phenylmethylene)-3-[[(1E)-phenylmethylene]amino]-2-thioxo-, (5Z)- [ACD/Index Name]
(5Z)-5-benzylidene-3-[(E)-benzylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one
(5Z)-5-benzylidene-3-{[(E)-phenylmethylidene]amino}-2-thioxo-1,3-thiazolidin-4-one
3-((1E)-2-phenyl-1-azavinyl)-5-(phenylmethylene)-2-thioxo-1,3-thiazolidin-4-one
4-27-00-03383 [Beilstein]
4992-30-7 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BIM-0008181.P001 [DBID]
BRN 0257757 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 482.6±48.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 74.8±3.0 kJ/mol
    Flash Point: 245.7±29.6 °C
    Index of Refraction: 1.673
    Molar Refractivity: 96.2±0.5 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 4.79
    ACD/LogD (pH 5.5): 3.35
    ACD/BCF (pH 5.5): 208.60
    ACD/KOC (pH 5.5): 1591.39
    ACD/LogD (pH 7.4): 3.35
    ACD/BCF (pH 7.4): 208.60
    ACD/KOC (pH 7.4): 1591.39
    Polar Surface Area: 90 Å2
    Polarizability: 38.2±0.5 10-24cm3
    Surface Tension: 50.5±7.0 dyne/cm
    Molar Volume: 256.7±7.0 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) =  3.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  531.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  227.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.99E-011  (Modified Grain method)
    Subcooled liquid VP: 4.41E-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):  18.77
       log Kow used: 3.13 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  64.01 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.45E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.800E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.13  (KowWin est)
  Log Kaw used:  -7.740  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.870
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8493
   Biowin2 (Non-Linear Model)     :   0.8808
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5263  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3895  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1744
   Biowin6 (MITI Non-Linear Model):   0.0047
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2777
 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):  5.88E-007 Pa (4.41E-009 mm Hg)
  Log Koa (Koawin est  ): 10.870
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.1 
       Octanol/air (Koa) model:  0.0182 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.995 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  0.593 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  55.5141 E-12 cm3/molecule-sec
      Half-Life =     0.193 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.312 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): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.637E+004
      Log Koc:  4.421 

 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 = 1.709 (BCF = 51.18)
       log Kow used: 3.13 (estimated)

 Volatilization from Water:
    Henry LC:  4.45E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.37E+006  hours   (9.874E+004 days)
    Half-Life from Model Lake : 2.585E+007  hours   (1.077E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               6.96  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.83  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       0.109           3.42         1000       
   Water     17.2            900          1000       
   Soil      82.2            1.8e+003     1000       
   Sediment  0.525           8.1e+003     0          
     Persistence Time: 1.17e+003 hr

    Click to predict properties on the Chemicalize site


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