ChemSpider 2D Image | 5-(2-Bromo-benzylidene)-2-thioxo-thiazolidin-4-one | C10H6BrNOS2

5-(2-Bromo-benzylidene)-2-thioxo-thiazolidin-4-one

  • Molecular FormulaC10H6BrNOS2
  • Average mass300.195 Da
  • Monoisotopic mass298.907410 Da
  • ChemSpider ID1139783

  • Double-bond stereo - Double-bond stereo

More details:

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

(5Z)-5-(2-Brombenzyliden)-2-thioxo-1,3-thiazolidin-4-on [German] [ACD/IUPAC Name]
(5Z)-5-(2-bromobenzylidene)-2-sulfanyl-1,3-thiazol-4(5H)-one
(5Z)-5-(2-Bromobenzylidene)-2-thioxo-1,3-thiazolidin-4-one [ACD/IUPAC Name]
(5Z)-5-(2-Bromobenzylidène)-2-thioxo-1,3-thiazolidin-4-one [French] [ACD/IUPAC Name]
4(5H)-thiazolone, 5-[(2-bromophenyl)methylene]-2-mercapto-, (5Z)-
4-Thiazolidinone, 5-[(2-bromophenyl)methylene]-2-thioxo-, (5Z)- [ACD/Index Name]
5-(2-Bromo-benzylidene)-2-thioxo-thiazolidin-4-one
(5E)-5-(2-Bromobenzylidene)-2-mercapto-1,3-thiazol-4(5H)-one
(5Z)-5-[(2-BROMOPHENYL)METHYLIDENE]-2-SULFANYLIDENE-1,3-THIAZOLIDIN-4-ONE
(Z)-5-(2-Bromobenzylidene)-2-thioxothiazolidin-4-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD01471106 [DBID]
ZINC01204029 [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:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.770
    Molar Refractivity: 69.5±0.4 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 2.52
    ACD/LogD (pH 5.5): 2.22
    ACD/BCF (pH 5.5): 28.38
    ACD/KOC (pH 5.5): 380.09
    ACD/LogD (pH 7.4): 1.89
    ACD/BCF (pH 7.4): 13.45
    ACD/KOC (pH 7.4): 180.13
    Polar Surface Area: 86 Å2
    Polarizability: 27.6±0.5 10-24cm3
    Surface Tension: 80.8±5.0 dyne/cm
    Molar Volume: 167.4±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) =  2.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  482.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  204.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.91E-010  (Modified Grain method)
    Subcooled liquid VP: 7.79E-008 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):  152.5
       log Kow used: 2.23 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8346.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.21E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.567E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.23  (KowWin est)
  Log Kaw used:  -7.474  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.704
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7044
   Biowin2 (Non-Linear Model)     :   0.4401
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3456  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4666  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1515
   Biowin6 (MITI Non-Linear Model):   0.0376
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1870
 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):  1.04E-005 Pa (7.79E-008 mm Hg)
  Log Koa (Koawin est  ): 9.704
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.289 
       Octanol/air (Koa) model:  0.00124 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.913 
       Mackay model           :  0.959 
       Octanol/air (Koa) model:  0.0904 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  38.7690 E-12 cm3/molecule-sec
      Half-Life =     0.276 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.311 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): 0.936 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  332.4
      Log Koc:  2.522 

 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 = 1.017 (BCF = 10.41)
       log Kow used: 2.23 (estimated)

 Volatilization from Water:
    Henry LC:  8.21E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.236E+006  hours   (5.148E+004 days)
    Half-Life from Model Lake : 1.348E+007  hours   (5.616E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               2.52  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.42  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       0.0707          4.4          1000       
   Water     21.5            900          1000       
   Soil      78.3            1.8e+003     1000       
   Sediment  0.113           8.1e+003     0          
     Persistence Time: 1.25e+003 hr

    Click to predict properties on the Chemicalize site


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