ChemSpider 2D Image | N-[(5Z)-5-(1,3-Benzodioxol-5-ylmethylene)-4-oxo-2-thioxo-1,3-thiazolidin-3-yl]-4-methylbenzamide | C19H14N2O4S2

N-[(5Z)-5-(1,3-Benzodioxol-5-ylmethylene)-4-oxo-2-thioxo-1,3-thiazolidin-3-yl]-4-methylbenzamide

  • Molecular FormulaC19H14N2O4S2
  • Average mass398.456 Da
  • Monoisotopic mass398.039490 Da
  • ChemSpider ID1289642

  • Double-bond stereo - Double-bond stereo

More details:

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

Benzamide, N-[(5Z)-5-(1,3-benzodioxol-5-ylmethylene)-4-oxo-2-thioxo-3-thiazolidinyl]-4-methyl- [ACD/Index Name]
N-[(5Z)-5-(1,3-Benzodioxol-5-ylmethylen)-4-oxo-2-thioxo-1,3-thiazolidin-3-yl]-4-methylbenzamid [German] [ACD/IUPAC Name]
N-[(5Z)-5-(1,3-Benzodioxol-5-ylmethylene)-4-oxo-2-thioxo-1,3-thiazolidin-3-yl]-4-methylbenzamide [ACD/IUPAC Name]
N-[(5Z)-5-(1,3-Benzodioxol-5-ylméthylène)-4-oxo-2-thioxo-1,3-thiazolidin-3-yl]-4-méthylbenzamide [French] [ACD/IUPAC Name]
302575-98-0 [RN]
N-(5-Benzo[1,3]dioxol-5-ylmethylene-4-oxo-2-thioxo-thiazolidin-3-yl)-4-methyl-benzamide
N-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylbenzamide
N-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-2-thioxo-1,3-thiazolidin-3-yl]-4-methylbenzamide
N-[5-(2H-benzo[3,4-d]1,3-dioxolan-5-ylmethylene)-4-oxo-2-thioxo(1,3-thiazolidin-3-yl)](4-methylphenyl)carboxamide

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

BIM-0039418.P001 [DBID]

    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: 1.757
    Molar Refractivity: 105.8±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 4.47
    ACD/LogD (pH 5.5): 2.79
    ACD/BCF (pH 5.5): 77.46
    ACD/KOC (pH 5.5): 782.67
    ACD/LogD (pH 7.4): 2.73
    ACD/BCF (pH 7.4): 68.25
    ACD/KOC (pH 7.4): 689.69
    Polar Surface Area: 125 Å2
    Polarizability: 42.0±0.5 10-24cm3
    Surface Tension: 84.4±5.0 dyne/cm
    Molar Volume: 258.0±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) =  1.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  664.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  289.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.74E-015  (Modified Grain method)
    Subcooled liquid VP: 1.5E-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):  204.7
       log Kow used: 1.39 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  55489 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Hydrazines
       Vinyl/Allyl Ethers
       Thiazolidinones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.12E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.456E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.39  (KowWin est)
  Log Kaw used:  -9.894  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.284
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0822
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2264  (months      )
   Biowin4 (Primary Survey Model) :   3.1849  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.7245
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8460
 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):  2E-010 Pa (1.5E-012 mm Hg)
  Log Koa (Koawin est  ): 11.284
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.5E+004 
       Octanol/air (Koa) model:  0.0472 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.791 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 260.1112 E-12 cm3/molecule-sec
      Half-Life =     0.041 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.607 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     5.360000 E-17 cm3/molecule-sec
      Half-Life =     0.214 Days (at 7E11 mol/cm3)
      Half-Life =      5.131 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    :  48.18
      Log Koc:  1.683 

 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 = 0.368 (BCF = 2.333)
       log Kow used: 1.39 (estimated)

 Volatilization from Water:
    Henry LC:  3.12E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.746E+008  hours   (1.561E+007 days)
    Half-Life from Model Lake : 4.086E+009  hours   (1.703E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.94  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.85  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       0.0437          0.828        1000       
   Water     43.5            1.44e+003    1000       
   Soil      56.3            2.88e+003    1000       
   Sediment  0.106           1.3e+004     0          
     Persistence Time: 869 hr

    Click to predict properties on the Chemicalize site


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