ChemSpider 2D Image | 6-[(5E)-5-(5-Bromo-2-propoxybenzylidene)-4-oxo-2-thioxo-1,3-thiazolidin-3-yl]hexanoic acid | C19H22BrNO4S2

6-[(5E)-5-(5-Bromo-2-propoxybenzylidene)-4-oxo-2-thioxo-1,3-thiazolidin-3-yl]hexanoic acid

  • Molecular FormulaC19H22BrNO4S2
  • Average mass472.416 Da
  • Monoisotopic mass471.017365 Da
  • ChemSpider ID12143394

  • Double-bond stereo - Double-bond stereo

More details:

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

3-Thiazolidinehexanoic acid, 5-[(5-bromo-2-propoxyphenyl)methylene]-4-oxo-2-thioxo-, (5E)- [ACD/Index Name]
6-[(5E)-5-(5-Brom-2-propoxybenzyliden)-4-oxo-2-thioxo-1,3-thiazolidin-3-yl]hexansäure [German] [ACD/IUPAC Name]
6-[(5E)-5-(5-Bromo-2-propoxybenzylidene)-4-oxo-2-thioxo-1,3-thiazolidin-3-yl]hexanoic acid [ACD/IUPAC Name]
Acide 6-[(5E)-5-(5-bromo-2-propoxybenzylidène)-4-oxo-2-thioxo-1,3-thiazolidin-3-yl]hexanoïque [French] [ACD/IUPAC Name]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 608.8±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 95.1±3.0 kJ/mol
Flash Point: 322.0±34.3 °C
Index of Refraction: 1.656
Molar Refractivity: 114.8±0.4 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 0
ACD/LogP: 4.58
ACD/LogD (pH 5.5): 2.96
ACD/BCF (pH 5.5): 66.78
ACD/KOC (pH 5.5): 410.55
ACD/LogD (pH 7.4): 1.17
ACD/BCF (pH 7.4): 1.07
ACD/KOC (pH 7.4): 6.55
Polar Surface Area: 124 Å2
Polarizability: 45.5±0.5 10-24cm3
Surface Tension: 69.3±5.0 dyne/cm
Molar Volume: 312.4±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) =  4.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  636.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  276.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.35E-014  (Modified Grain method)
    Subcooled liquid VP: 8.04E-012 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):  0.09939
       log Kow used: 4.72 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10.997 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.34E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.443E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.72  (KowWin est)
  Log Kaw used:  -12.751  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.471
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8271
   Biowin2 (Non-Linear Model)     :   0.5511
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2715  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6808  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3537
   Biowin6 (MITI Non-Linear Model):   0.0546
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3755
 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):  1.07E-009 Pa (8.04E-012 mm Hg)
  Log Koa (Koawin est  ): 17.471
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.8E+003 
       Octanol/air (Koa) model:  7.26E+004 
   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 =  73.6846 E-12 cm3/molecule-sec
      Half-Life =     0.145 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.742 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): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1154
      Log Koc:  3.062 

 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: 4.72 (estimated)

 Volatilization from Water:
    Henry LC:  4.34E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.932E+011  hours   (1.222E+010 days)
    Half-Life from Model Lake : 3.199E+012  hours   (1.333E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              66.90  percent
    Total biodegradation:        0.60  percent
    Total sludge adsorption:    66.29  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       0.00578         2.75         1000       
   Water     9.59            900          1000       
   Soil      78.6            1.8e+003     1000       
   Sediment  11.8            8.1e+003     0          
     Persistence Time: 2e+003 hr

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