ChemSpider 2D Image | Methyl {2-[(E)-(3-allyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-4-bromophenoxy}acetate | C16H14BrNO5S

Methyl {2-[(E)-(3-allyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-4-bromophenoxy}acetate

  • Molecular FormulaC16H14BrNO5S
  • Average mass412.255 Da
  • Monoisotopic mass410.977600 Da
  • ChemSpider ID1093775

  • Double-bond stereo - Double-bond stereo

More details:

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

{2-[(E)-(3-Allyl-2,4-dioxo-1,3-thiazolidin-5-ylidène)méthyl]-4-bromophénoxy}acétate de méthyle [French] [ACD/IUPAC Name]
Acetic acid, 2-[4-bromo-2-[(E)-[2,4-dioxo-3-(2-propen-1-yl)-5-thiazolidinylidene]methyl]phenoxy]-, methyl ester [ACD/Index Name]
Methyl {2-[(E)-(3-allyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-4-bromophenoxy}acetate [ACD/IUPAC Name]
Methyl-{2-[(E)-(3-allyl-2,4-dioxo-1,3-thiazolidin-5-yliden)methyl]-4-bromphenoxy}acetat [German] [ACD/IUPAC Name]
(E)-methyl 2-(2-((3-allyl-2,4-dioxothiazolidin-5-ylidene)methyl)-4-bromophenoxy)acetate
[2-(3-Allyl-2,4-dioxo-thiazolidin-5-ylidenemethyl)-4-bromo-phenoxy]-acetic acid methyl ester
593265-91-9 [RN]
methyl (4-bromo-2-{(E)-[2,4-dioxo-3-(prop-2-en-1-yl)-1,3-thiazolidin-5-ylidene]methyl}phenoxy)acetate
methyl 2-[4-bromo-2-[(E)-(2,4-dioxo-3-prop-2-enyl-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetate

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

ZINC01129236 [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: 515.0±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 78.7±3.0 kJ/mol
    Flash Point: 265.3±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: 3.64
    ACD/LogD (pH 5.5): 3.02
    ACD/BCF (pH 5.5): 115.19
    ACD/KOC (pH 5.5): 1040.33
    ACD/LogD (pH 7.4): 3.02
    ACD/BCF (pH 7.4): 115.19
    ACD/KOC (pH 7.4): 1040.33
    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) =  3.31

 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):  3.799
       log Kow used: 3.31 (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
       Thiazolidinones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.20E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.740E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.31  (KowWin est)
  Log Kaw used:  -8.309  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.619
      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  ): 11.619
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  23.1 
       Octanol/air (Koa) model:  0.102 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  0.891 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  80.2227 E-12 cm3/molecule-sec
      Half-Life =     0.133 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.600 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 :  4.452E+000  L/mol-sec
  Kb Half-Life at pH 8:       1.802  days   
  Kb Half-Life at pH 7:      18.017  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.852 (BCF = 71.1)
       log Kow used: 3.31 (estimated)

 Volatilization from Water:
    Henry LC:  1.2E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.906E+006  hours   (4.128E+005 days)
    Half-Life from Model Lake : 1.081E+008  hours   (4.503E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               9.38  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     9.23  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       0.0548          2.31         1000       
   Water     13.9            1.44e+003    1000       
   Soil      85.3            2.88e+003    1000       
   Sediment  0.744           1.3e+004     0          
     Persistence Time: 1.72e+003 hr

    Click to predict properties on the Chemicalize site


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