ChemSpider 2D Image | (2Z)-2-(4-Oxo-1,3-thiazolidin-2-ylidene)-1,3-benzothiazol-6(2H)-one | C10H6N2O2S2

(2Z)-2-(4-Oxo-1,3-thiazolidin-2-ylidene)-1,3-benzothiazol-6(2H)-one

  • Molecular FormulaC10H6N2O2S2
  • Average mass250.297 Da
  • Monoisotopic mass249.987061 Da
  • ChemSpider ID4573621

  • Double-bond stereo - Double-bond stereo

More details:

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

(2Z)-2-(4-Oxo-1,3-thiazolidin-2-yliden)-1,3-benzothiazol-6(2H)-on [German] [ACD/IUPAC Name]
(2Z)-2-(4-Oxo-1,3-thiazolidin-2-ylidene)-1,3-benzothiazol-6(2H)-one [ACD/IUPAC Name]
(2Z)-2-(4-Oxo-1,3-thiazolidin-2-ylidène)-1,3-benzothiazol-6(2H)-one [French] [ACD/IUPAC Name]
6(2H)-Benzothiazolone, 2-(4-oxo-2-thiazolidinylidene)-, (2Z)- [ACD/Index Name]
oxidized Photinus luciferin

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

C03797 [DBID]
CHEBI:16792 [DBID]

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

Density: 1.8±0.1 g/cm3
Boiling Point: 449.1±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 70.8±3.0 kJ/mol
Flash Point: 225.4±28.7 °C
Index of Refraction: 1.876
Molar Refractivity: 64.4±0.5 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 0.67
ACD/LogD (pH 5.5): 0.84
ACD/BCF (pH 5.5): 2.55
ACD/KOC (pH 5.5): 68.07
ACD/LogD (pH 7.4): 0.84
ACD/BCF (pH 7.4): 2.56
ACD/KOC (pH 7.4): 68.11
Polar Surface Area: 109 Å2
Polarizability: 25.5±0.5 10-24cm3
Surface Tension: 83.1±7.0 dyne/cm
Molar Volume: 141.1±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) =  0.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  461.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  194.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.12E-009  (Modified Grain method)
    Subcooled liquid VP: 2.51E-007 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):  840.9
       log Kow used: 0.16 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  13244 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Vinyl/Allyl Ketones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.32E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.614E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.16  (KowWin est)
  Log Kaw used:  -8.419  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.579
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8454
   Biowin2 (Non-Linear Model)     :   0.8446
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5694  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6698  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2502
   Biowin6 (MITI Non-Linear Model):   0.0655
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4643
 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):  3.35E-005 Pa (2.51E-007 mm Hg)
  Log Koa (Koawin est  ): 8.579
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0896 
       Octanol/air (Koa) model:  9.31E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.764 
       Mackay model           :  0.878 
       Octanol/air (Koa) model:  0.00739 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  93.6919 E-12 cm3/molecule-sec
      Half-Life =     0.114 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.370 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.525000 E-17 cm3/molecule-sec
      Half-Life =     2.183 Days (at 7E11 mol/cm3)
      Half-Life =     52.389 Hrs
   Fraction sorbed to airborne particulates (phi): 0.821 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  351.1
      Log Koc:  2.545 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.16 (estimated)

 Volatilization from Water:
    Henry LC:  9.32E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.938E+006  hours   (4.141E+005 days)
    Half-Life from Model Lake : 1.084E+008  hours   (4.517E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       0.00692         2.6          1000       
   Water     45.7            900          1000       
   Soil      54.2            1.8e+003     1000       
   Sediment  0.089           8.1e+003     0          
     Persistence Time: 964 hr

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