ChemSpider 2D Image | Methyl {(5E)-5-[2-(allyloxy)-5-bromobenzylidene]-2,4-dioxo-1,3-thiazolidin-3-yl}acetate | C16H14BrNO5S

Methyl {(5E)-5-[2-(allyloxy)-5-bromobenzylidene]-2,4-dioxo-1,3-thiazolidin-3-yl}acetate

  • Molecular FormulaC16H14BrNO5S
  • Average mass412.255 Da
  • Monoisotopic mass410.977600 Da
  • ChemSpider ID1407544

  • Double-bond stereo - Double-bond stereo

More details:

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

{(5E)-5-[2-(Allyloxy)-5-bromobenzylidène]-2,4-dioxo-1,3-thiazolidin-3-yl}acétate de méthyle [French] [ACD/IUPAC Name]
3-Thiazolidineacetic acid, 5-[[5-bromo-2-(2-propen-1-yloxy)phenyl]methylene]-2,4-dioxo-, methyl ester, (5E)- [ACD/Index Name]
Methyl {(5E)-5-[2-(allyloxy)-5-bromobenzylidene]-2,4-dioxo-1,3-thiazolidin-3-yl}acetate [ACD/IUPAC Name]
Methyl-{(5E)-5-[2-(allyloxy)-5-brombenzyliden]-2,4-dioxo-1,3-thiazolidin-3-yl}acetat [German] [ACD/IUPAC Name]
(E)-methyl 2-(5-(2-(allyloxy)-5-bromobenzylidene)-2,4-dioxothiazolidin-3-yl)acetate
[5-(2-Allyloxy-5-bromo-benzylidene)-2,4-dioxo-thiazolidin-3-yl]-acetic acid methyl ester
641592-57-6 [RN]
methyl {(5E)-5-[5-bromo-2-(prop-2-en-1-yloxy)benzylidene]-2,4-dioxo-1,3-thiazolidin-3-yl}acetate
Methyl {5-[2-(allyloxy)-5-bromobenzylidene]-2,4-dioxo-1,3-thiazolidin-3-yl}acetate [ACD/IUPAC Name]
methyl 2-[(5E)-5-[(5-bromo-2-prop-2-enoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-698/41984202 [DBID]
ZINC04648651 [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: 527.9±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 80.3±3.0 kJ/mol
    Flash Point: 273.0±32.9 °C
    Index of Refraction: 1.638
    Molar Refractivity: 95.6±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 4.57
    ACD/LogD (pH 5.5): 3.43
    ACD/BCF (pH 5.5): 239.22
    ACD/KOC (pH 5.5): 1755.29
    ACD/LogD (pH 7.4): 3.43
    ACD/BCF (pH 7.4): 239.22
    ACD/KOC (pH 7.4): 1755.29
    Polar Surface Area: 98 Å2
    Polarizability: 37.9±0.5 10-24cm3
    Surface Tension: 57.5±3.0 dyne/cm
    Molar Volume: 265.9±3.0 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) =  3.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  556.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  239.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.72E-012  (Modified Grain method)
    Subcooled liquid VP: 9.72E-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):  1.421
       log Kow used: 3.81 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.6912 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.37E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.802E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.81  (KowWin est)
  Log Kaw used:  -7.861  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.671
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7470
   Biowin2 (Non-Linear Model)     :   0.8587
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2342  (months      )
   Biowin4 (Primary Survey Model) :   3.4055  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3401
   Biowin6 (MITI Non-Linear Model):   0.0600
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5780
 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):  1.3E-007 Pa (9.72E-010 mm Hg)
  Log Koa (Koawin est  ): 11.671
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  23.1 
       Octanol/air (Koa) model:  0.115 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  0.902 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  81.5117 E-12 cm3/molecule-sec
      Half-Life =     0.131 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.575 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     3.300000 E-17 cm3/molecule-sec
      Half-Life =     0.347 Days (at 7E11 mol/cm3)
      Half-Life =      8.335 Hrs
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  634.5
      Log Koc:  2.802 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.079E-001  L/mol-sec
  Kb Half-Life at pH 8:      13.197  days   
  Kb Half-Life at pH 7:     131.972  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.237 (BCF = 172.5)
       log Kow used: 3.81 (estimated)

 Volatilization from Water:
    Henry LC:  3.37E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.528E+006  hours   (1.47E+005 days)
    Half-Life from Model Lake : 3.848E+007  hours   (1.603E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              22.20  percent
    Total biodegradation:        0.26  percent
    Total sludge adsorption:    21.94  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       0.0544          2.29         1000       
   Water     13              1.44e+003    1000       
   Soil      84.5            2.88e+003    1000       
   Sediment  2.44            1.3e+004     0          
     Persistence Time: 1.76e+003 hr

    Click to predict properties on the Chemicalize site


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