ChemSpider 2D Image | (5Z)-3-Allyl-5-(5-bromo-2,4-diethoxybenzylidene)-1,3-thiazolidine-2,4-dione | C17H18BrNO4S

(5Z)-3-Allyl-5-(5-bromo-2,4-diethoxybenzylidene)-1,3-thiazolidine-2,4-dione

  • Molecular FormulaC17H18BrNO4S
  • Average mass412.298 Da
  • Monoisotopic mass411.013977 Da
  • ChemSpider ID1038378

  • Double-bond stereo - Double-bond stereo

More details:

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

(5Z)-3-Allyl-5-(5-brom-2,4-diethoxybenzyliden)-1,3-thiazolidin-2,4-dion [German] [ACD/IUPAC Name]
(5Z)-3-Allyl-5-(5-bromo-2,4-diethoxybenzylidene)-1,3-thiazolidine-2,4-dione [ACD/IUPAC Name]
(5Z)-3-Allyl-5-(5-bromo-2,4-diéthoxybenzylidène)-1,3-thiazolidine-2,4-dione [French] [ACD/IUPAC Name]
2,4-Thiazolidinedione, 5-[(5-bromo-2,4-diethoxyphenyl)methylene]-3-(2-propen-1-yl)-, (5Z)- [ACD/Index Name]
(5Z)-5-(5-bromo-2,4-diethoxybenzylidene)-3-(prop-2-en-1-yl)-1,3-thiazolidine-2,4-dione
(5Z)-5-[(5-bromo-2,4-diethoxyphenyl)methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione
3-Allyl-5-(5-bromo-2,4-diethoxy-benzylidene)-thiazolidine-2,4-dione
500134-68-9 [RN]
AC1LO980
AKOS000406768
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AP-828/41265869 [DBID]
ZINC01018533 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 523.7±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 79.7±3.0 kJ/mol
    Flash Point: 270.5±32.9 °C
    Index of Refraction: 1.619
    Molar Refractivity: 100.5±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 1
    ACD/LogP: 5.05
    ACD/LogD (pH 5.5): 4.40
    ACD/BCF (pH 5.5): 1293.72
    ACD/KOC (pH 5.5): 5875.62
    ACD/LogD (pH 7.4): 4.40
    ACD/BCF (pH 7.4): 1293.72
    ACD/KOC (pH 7.4): 5875.62
    Polar Surface Area: 81 Å2
    Polarizability: 39.8±0.5 10-24cm3
    Surface Tension: 50.9±3.0 dyne/cm
    Molar Volume: 286.4±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) =  4.84

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  554.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  237.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.66E-012  (Modified Grain method)
    Subcooled liquid VP: 1.13E-009 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):  0.1902
       log Kow used: 4.84 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.27918 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.40E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.614E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.84  (KowWin est)
  Log Kaw used:  -7.519  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.359
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7047
   Biowin2 (Non-Linear Model)     :   0.4932
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0358  (months      )
   Biowin4 (Primary Survey Model) :   3.2536  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2330
   Biowin6 (MITI Non-Linear Model):   0.0280
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6260
 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):  1.51E-007 Pa (1.13E-009 mm Hg)
  Log Koa (Koawin est  ): 12.359
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  19.9 
       Octanol/air (Koa) model:  0.561 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  0.978 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 148.6970 E-12 cm3/molecule-sec
      Half-Life =     0.072 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.863 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    :  3143
      Log Koc:  3.497 

 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 = 3.024 (BCF = 1057)
       log Kow used: 4.84 (estimated)

 Volatilization from Water:
    Henry LC:  7.4E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.607E+006  hours   (6.694E+004 days)
    Half-Life from Model Lake : 1.753E+007  hours   (7.302E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              72.00  percent
    Total biodegradation:        0.64  percent
    Total sludge adsorption:    71.36  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       0.03            1.43         1000       
   Water     9.74            1.44e+003    1000       
   Soil      69.3            2.88e+003    1000       
   Sediment  20.9            1.3e+004     0          
     Persistence Time: 2.1e+003 hr

    Click to predict properties on the Chemicalize site


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