ChemSpider 2D Image | (5E)-5-{[5-(1,3-Benzothiazol-2-yl)-2-furyl]methylene}-2-(4-morpholinyl)-1,3-thiazol-4(5H)-one | C19H15N3O3S2

(5E)-5-{[5-(1,3-Benzothiazol-2-yl)-2-furyl]methylene}-2-(4-morpholinyl)-1,3-thiazol-4(5H)-one

  • Molecular FormulaC19H15N3O3S2
  • Average mass397.471 Da
  • Monoisotopic mass397.055481 Da
  • ChemSpider ID934747

  • Double-bond stereo - Double-bond stereo

More details:

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

(5E)-5-{[5-(1,3-Benzothiazol-2-yl)-2-furyl]methylen}-2-(4-morpholinyl)-1,3-thiazol-4(5H)-on [German] [ACD/IUPAC Name]
(5E)-5-{[5-(1,3-Benzothiazol-2-yl)-2-furyl]methylene}-2-(4-morpholinyl)-1,3-thiazol-4(5H)-one [ACD/IUPAC Name]
(5E)-5-{[5-(1,3-Benzothiazol-2-yl)-2-furyl]méthylène}-2-(4-morpholinyl)-1,3-thiazol-4(5H)-one [French] [ACD/IUPAC Name]
(5E)-5-{[5-(1,3-Benzothiazol-2-yl)-2-furyl]methylene}-2-(morpholin-4-yl)-1,3-thiazol-4(5H)-one
4(5H)-Thiazolone, 5-[[5-(2-benzothiazolyl)-2-furanyl]methylene]-2-(4-morpholinyl)-, (5E)- [ACD/Index Name]
(5E)-5-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methylidene]-2-morpholin-4-yl-1,3-thiazol-4-one
(5E)-5-{[5-(1,3-benzothiazol-2-yl)furan-2-yl]methylidene}-2-(morpholin-4-yl)-1,3-thiazol-4(5H)-one
5-[(5-benzothiazol-2-yl(2-furyl))methylene]-2-morpholin-4-yl-1,3-thiazolin-4-one
801227-64-5 [RN]

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

BAS 09687212 [DBID]
ZINC00818828 [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: 606.1±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 90.1±3.0 kJ/mol
    Flash Point: 320.3±34.3 °C
    Index of Refraction: 1.776
    Molar Refractivity: 106.7±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.70
    ACD/LogD (pH 5.5): 2.72
    ACD/BCF (pH 5.5): 68.95
    ACD/KOC (pH 5.5): 720.49
    ACD/LogD (pH 7.4): 2.72
    ACD/BCF (pH 7.4): 68.95
    ACD/KOC (pH 7.4): 720.51
    Polar Surface Area: 121 Å2
    Polarizability: 42.3±0.5 10-24cm3
    Surface Tension: 67.1±7.0 dyne/cm
    Molar Volume: 255.3±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) =  2.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  589.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  254.49  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.32E-013  (Modified Grain method)
    Subcooled liquid VP: 1.37E-010 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):  21.22
       log Kow used: 2.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  104.26 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.63E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.065E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.55  (KowWin est)
  Log Kaw used:  -17.829  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.379
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2110
   Biowin2 (Non-Linear Model)     :   0.0023
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3121  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2645  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3345
   Biowin6 (MITI Non-Linear Model):   0.0006
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5473
 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):  1.83E-008 Pa (1.37E-010 mm Hg)
  Log Koa (Koawin est  ): 20.379
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  164 
       Octanol/air (Koa) model:  5.87E+007 
   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 = 251.2424 E-12 cm3/molecule-sec
      Half-Life =     0.043 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.511 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    :  1.088E+006
      Log Koc:  6.037 

 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 = 1.261 (BCF = 18.24)
       log Kow used: 2.55 (estimated)

 Volatilization from Water:
    Henry LC:  3.63E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.216E+016  hours   (1.34E+015 days)
    Half-Life from Model Lake : 3.508E+017  hours   (1.462E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               3.25  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.14  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       3.33e-009       0.948        1000       
   Water     15.6            900          1000       
   Soil      84.3            1.8e+003     1000       
   Sediment  0.14            8.1e+003     0          
     Persistence Time: 1.67e+003 hr

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