ChemSpider 2D Image | 6-[(5Z)-5-(4-Methylbenzylidene)-4-oxo-2-thioxo-1,3-thiazolidin-3-yl]-N-[3-(4-morpholinyl)propyl]hexanamide | C24H33N3O3S2

6-[(5Z)-5-(4-Methylbenzylidene)-4-oxo-2-thioxo-1,3-thiazolidin-3-yl]-N-[3-(4-morpholinyl)propyl]hexanamide

  • Molecular FormulaC24H33N3O3S2
  • Average mass475.667 Da
  • Monoisotopic mass475.196320 Da
  • ChemSpider ID4841592

  • Double-bond stereo - Double-bond stereo

More details:

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

3-Thiazolidinehexanamide, 5-[(4-methylphenyl)methylene]-N-[3-(4-morpholinyl)propyl]-4-oxo-2-thioxo-, (5Z)- [ACD/Index Name]
6-[(5Z)-5-(4-Methylbenzyliden)-4-oxo-2-thioxo-1,3-thiazolidin-3-yl]-N-[3-(4-morpholinyl)propyl]hexanamid [German] [ACD/IUPAC Name]
6-[(5Z)-5-(4-Methylbenzylidene)-4-oxo-2-thioxo-1,3-thiazolidin-3-yl]-N-[3-(4-morpholinyl)propyl]hexanamide [ACD/IUPAC Name]
6-[(5Z)-5-(4-Méthylbenzylidène)-4-oxo-2-thioxo-1,3-thiazolidin-3-yl]-N-[3-(4-morpholinyl)propyl]hexanamide [French] [ACD/IUPAC Name]
6-[(5Z)-5-(4-Methylbenzylidene)-4-oxo-2-thioxo-1,3-thiazolidin-3-yl]-N-[3-(morpholin-4-yl)propyl]hexanamide
6-{5-[(4-methylphenyl)methylene]-4-oxo-2-thioxo(1,3-thiazolidin-3-yl)}-N-(3-morpholin-4-ylpropyl)hexanamide

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

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.628
Molar Refractivity: 134.2±0.4 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 0
ACD/LogP: 2.09
ACD/LogD (pH 5.5): 0.86
ACD/BCF (pH 5.5): 1.04
ACD/KOC (pH 5.5): 11.97
ACD/LogD (pH 7.4): 2.33
ACD/BCF (pH 7.4): 30.85
ACD/KOC (pH 7.4): 353.96
Polar Surface Area: 119 Å2
Polarizability: 53.2±0.5 10-24cm3
Surface Tension: 61.5±5.0 dyne/cm
Molar Volume: 378.1±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) =  2.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  714.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  312.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.09E-017  (Modified Grain method)
    Subcooled liquid VP: 6.95E-014 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):  10.36
       log Kow used: 2.34 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5097.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.91E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.471E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.34  (KowWin est)
  Log Kaw used:  -14.697  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.037
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4434
   Biowin2 (Non-Linear Model)     :   0.0311
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7013  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.2061  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0217
   Biowin6 (MITI Non-Linear Model):   0.0056
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.7309
 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):  9.27E-012 Pa (6.95E-014 mm Hg)
  Log Koa (Koawin est  ): 17.037
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.24E+005 
       Octanol/air (Koa) model:  2.67E+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 = 228.0412 E-12 cm3/molecule-sec
      Half-Life =     0.047 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.563 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    :  1.863E+004
      Log Koc:  4.270 

 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 = 1.099 (BCF = 12.55)
       log Kow used: 2.34 (estimated)

 Volatilization from Water:
    Henry LC:  4.91E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.601E+013  hours   (1.084E+012 days)
    Half-Life from Model Lake : 2.837E+014  hours   (1.182E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               2.71  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.62  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       0.00409         1.04         1000       
   Water     16              4.32e+003    1000       
   Soil      83.9            8.64e+003    1000       
   Sediment  0.107           3.89e+004    0          
     Persistence Time: 3.56e+003 hr

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