ChemSpider 2D Image | (5E)-5-[4-(Dimethylamino)benzylidene]-3-{2-[(1,1-dioxido-1,2-benzothiazol-3-yl)amino]ethyl}-1,3-thiazolidine-2,4-dione | C21H20N4O4S2

(5E)-5-[4-(Dimethylamino)benzylidene]-3-{2-[(1,1-dioxido-1,2-benzothiazol-3-yl)amino]ethyl}-1,3-thiazolidine-2,4-dione

  • Molecular FormulaC21H20N4O4S2
  • Average mass456.538 Da
  • Monoisotopic mass456.092590 Da
  • ChemSpider ID1055150

  • Double-bond stereo - Double-bond stereo

More details:

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

(5E)-5-[4-(Dimethylamino)benzyliden]-3-{2-[(1,1-dioxido-1,2-benzothiazol-3-yl)amino]ethyl}-1,3-thiazolidin-2,4-dion [German] [ACD/IUPAC Name]
(5E)-5-[4-(Dimethylamino)benzylidene]-3-{2-[(1,1-dioxido-1,2-benzothiazol-3-yl)amino]ethyl}-1,3-thiazolidine-2,4-dione [ACD/IUPAC Name]
(5E)-5-[4-(Diméthylamino)benzylidène]-3-{2-[(1,1-dioxydo-1,2-benzothiazol-3-yl)amino]éthyl}-1,3-thiazolidine-2,4-dione [French] [ACD/IUPAC Name]
2,4-Thiazolidinedione, 5-[[4-(dimethylamino)phenyl]methylene]-3-[2-[(1,1-dioxido-1,2-benzisothiazol-3-yl)amino]ethyl]-, (5E)- [ACD/Index Name]
(5E)-5-[[4-(dimethylamino)phenyl]methylidene]-3-[2-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]ethyl]-1,3-thiazolidine-2,4-dione
1164474-63-8 [RN]
5-(4-Dimethylamino-benzylidene)-3-[2-(1,1-dioxo-1H-1λ*6*-benzo[d]isothiazol-3-ylamino)-ethyl]-thiazolidine-2,4-dione
5-[4-(dimethylamino)benzylidene]-3-{2-[(1,1-dioxido-1,2-benzisothiazol-3-yl)amino]ethyl}-1,3-thiazolidine-2,4-dione

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

MLS000577056 [DBID]
SMR000198136 [DBID]
ZINC01067473 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 687.2±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.1 mmHg at 25°C
    Enthalpy of Vaporization: 100.8±3.0 kJ/mol
    Flash Point: 369.4±34.3 °C
    Index of Refraction: 1.702
    Molar Refractivity: 122.1±0.5 cm3
    #H bond acceptors: 8
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 3.41
    ACD/LogD (pH 5.5): 2.35
    ACD/BCF (pH 5.5): 36.11
    ACD/KOC (pH 5.5): 452.95
    ACD/LogD (pH 7.4): 2.36
    ACD/BCF (pH 7.4): 36.27
    ACD/KOC (pH 7.4): 454.89
    Polar Surface Area: 133 Å2
    Polarizability: 48.4±0.5 10-24cm3
    Surface Tension: 61.1±7.0 dyne/cm
    Molar Volume: 315.0±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) =  1.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  700.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  306.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.17E-016  (Modified Grain method)
    Subcooled liquid VP: 1.64E-013 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):  57.49
       log Kow used: 1.61 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.5285 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.47E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.223E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.61  (KowWin est)
  Log Kaw used:  -13.221  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.831
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3249
   Biowin2 (Non-Linear Model)     :   0.0033
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9355  (months      )
   Biowin4 (Primary Survey Model) :   2.9011  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5593
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1829
 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):  2.19E-011 Pa (1.64E-013 mm Hg)
  Log Koa (Koawin est  ): 14.831
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.37E+005 
       Octanol/air (Koa) model:  166 
   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 = 323.2388 E-12 cm3/molecule-sec
      Half-Life =     0.033 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.825 Min
   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    :  2.172E+004
      Log Koc:  4.337 

 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 = 0.537 (BCF = 3.446)
       log Kow used: 1.61 (estimated)

 Volatilization from Water:
    Henry LC:  1.47E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  8.51E+011  hours   (3.546E+010 days)
    Half-Life from Model Lake : 9.284E+012  hours   (3.868E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               2.01  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.92  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       0.03            0.749        1000       
   Water     37.5            1.44e+003    1000       
   Soil      62.3            2.88e+003    1000       
   Sediment  0.103           1.3e+004     0          
     Persistence Time: 1.01e+003 hr

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