ChemSpider 2D Image | 4-{(Z)-[(2-Hydroxybenzoyl)hydrazono]methyl}phenyl [(5R)-2,4-dioxo-1,3-thiazolidin-5-yl]acetate | C19H15N3O6S

4-{(Z)-[(2-Hydroxybenzoyl)hydrazono]methyl}phenyl [(5R)-2,4-dioxo-1,3-thiazolidin-5-yl]acetate

  • Molecular FormulaC19H15N3O6S
  • Average mass413.404 Da
  • Monoisotopic mass413.068146 Da
  • ChemSpider ID4616873

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 1 of 1 defined stereocentres

More details:

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

[(5R)-2,4-Dioxo-1,3-thiazolidin-5-yl]acétate de 4-{(Z)-[(2-hydroxybenzoyl)hydrazono]méthyl}phényle [French] [ACD/IUPAC Name]
4-{(Z)-[(2-Hydroxybenzoyl)hydrazono]methyl}phenyl [(5R)-2,4-dioxo-1,3-thiazolidin-5-yl]acetate [ACD/IUPAC Name]
4-{(Z)-[(2-Hydroxybenzoyl)hydrazono]methyl}phenyl-[(5R)-2,4-dioxo-1,3-thiazolidin-5-yl]acetat [German] [ACD/IUPAC Name]
5-Thiazolidineacetic acid, 2,4-dioxo-, 4-[(Z)-[2-(2-hydroxybenzoyl)hydrazinylidene]methyl]phenyl ester, (5R)- [ACD/Index Name]

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

ZINC02201835 [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:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.692
Molar Refractivity: 105.1±0.5 cm3
#H bond acceptors: 9
#H bond donors: 3
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 2.87
ACD/LogD (pH 5.5): 2.15
ACD/BCF (pH 5.5): 23.50
ACD/KOC (pH 5.5): 303.57
ACD/LogD (pH 7.4): 0.83
ACD/BCF (pH 7.4): 1.11
ACD/KOC (pH 7.4): 14.36
Polar Surface Area: 159 Å2
Polarizability: 41.7±0.5 10-24cm3
Surface Tension: 65.3±7.0 dyne/cm
Molar Volume: 274.3±7.0 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) =  1.97

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  771.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  339.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.68E-020  (Modified Grain method)
    Subcooled liquid VP: 6.31E-017 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):  201.5
       log Kow used: 1.97 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3804.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.79E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.535E-023 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.97  (KowWin est)
  Log Kaw used:  -15.136  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.106
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8407
   Biowin2 (Non-Linear Model)     :   0.8934
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4822  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5199  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0081
   Biowin6 (MITI Non-Linear Model):   0.0070
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4237
 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):  8.41E-015 Pa (6.31E-017 mm Hg)
  Log Koa (Koawin est  ): 17.106
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.57E+008 
       Octanol/air (Koa) model:  3.13E+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 =  59.0839 E-12 cm3/molecule-sec
      Half-Life =     0.181 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.172 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  4777
      Log Koc:  3.679 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.182E-001  L/mol-sec
  Kb Half-Life at pH 8:      67.839  days   
  Kb Half-Life at pH 7:       1.857  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.813 (BCF = 6.507)
       log Kow used: 1.97 (estimated)

 Volatilization from Water:
    Henry LC:  1.79E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  6.65E+013  hours   (2.771E+012 days)
    Half-Life from Model Lake : 7.255E+014  hours   (3.023E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               2.22  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.12  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       0.179           4.34         1000       
   Water     29.1            900          1000       
   Soil      70.7            1.8e+003     1000       
   Sediment  0.108           8.1e+003     0          
     Persistence Time: 917 hr

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