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Search term: MF = 'C_{20}H_{18}BrNO_{4}S'
ChemSpider 2D Image | (5Z)-5-(2-Bromo-5-ethoxy-4-hydroxybenzylidene)-3-(4-methylbenzyl)-1,3-thiazolidine-2,4-dione | C20H18BrNO4S

(5Z)-5-(2-Bromo-5-ethoxy-4-hydroxybenzylidene)-3-(4-methylbenzyl)-1,3-thiazolidine-2,4-dione

  • Molecular FormulaC20H18BrNO4S
  • Average mass448.330 Da
  • Monoisotopic mass447.013977 Da
  • ChemSpider ID1235480

  • Double-bond stereo - Double-bond stereo

More details:

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

(5Z)-5-(2-Brom-5-ethoxy-4-hydroxybenzyliden)-3-(4-methylbenzyl)-1,3-thiazolidin-2,4-dion [German] [ACD/IUPAC Name]
(5Z)-5-(2-Bromo-5-ethoxy-4-hydroxybenzylidene)-3-(4-methylbenzyl)-1,3-thiazolidine-2,4-dione [ACD/IUPAC Name]
(5Z)-5-(2-Bromo-5-éthoxy-4-hydroxybenzylidène)-3-(4-méthylbenzyl)-1,3-thiazolidine-2,4-dione [French] [ACD/IUPAC Name]
2,4-Thiazolidinedione, 5-[(2-bromo-5-ethoxy-4-hydroxyphenyl)methylene]-3-[(4-methylphenyl)methyl]-, (5Z)- [ACD/Index Name]
5-(2-Bromo-5-ethoxy-4-hydroxy-benzylidene)-3-(4-methyl-benzyl)-thiazolidine-2,4-dione

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

Density: 1.5±0.1 g/cm3
Boiling Point: 583.3±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 90.4±3.0 kJ/mol
Flash Point: 306.6±32.9 °C
Index of Refraction: 1.695
Molar Refractivity: 111.3±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 5.86
ACD/LogD (pH 5.5): 4.82
ACD/BCF (pH 5.5): 2722.50
ACD/KOC (pH 5.5): 9996.09
ACD/LogD (pH 7.4): 4.70
ACD/BCF (pH 7.4): 2051.57
ACD/KOC (pH 7.4): 7532.64
Polar Surface Area: 92 Å2
Polarizability: 44.1±0.5 10-24cm3
Surface Tension: 65.6±3.0 dyne/cm
Molar Volume: 289.7±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) =  4.94

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  627.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  272.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.86E-015  (Modified Grain method)
    Subcooled liquid VP: 9.71E-013 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):  0.09267
       log Kow used: 4.94 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.79292 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.65E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.184E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.94  (KowWin est)
  Log Kaw used:  -11.566  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.506
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7262
   Biowin2 (Non-Linear Model)     :   0.2139
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9958  (months      )
   Biowin4 (Primary Survey Model) :   3.0957  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1043
   Biowin6 (MITI Non-Linear Model):   0.0033
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0160
 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):  1.29E-010 Pa (9.71E-013 mm Hg)
  Log Koa (Koawin est  ): 16.506
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.32E+004 
       Octanol/air (Koa) model:  7.87E+003 
   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 =  75.8570 E-12 cm3/molecule-sec
      Half-Life =     0.141 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.692 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
   Reaction With Nitrate Radicals May Be Important!
   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    :  7.426E+004
      Log Koc:  4.871 

 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 = 3.102 (BCF = 1265)
       log Kow used: 4.94 (estimated)

 Volatilization from Water:
    Henry LC:  6.65E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.864E+010  hours   (7.767E+008 days)
    Half-Life from Model Lake : 2.034E+011  hours   (8.474E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              75.71  percent
    Total biodegradation:        0.66  percent
    Total sludge adsorption:    75.05  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       0.0449          2.69         1000       
   Water     8.69            1.44e+003    1000       
   Soil      68              2.88e+003    1000       
   Sediment  23.3            1.3e+004     0          
     Persistence Time: 2.33e+003 hr

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