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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
    
    
    
    
                        

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