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N-(3-Hydroxyphenyl)-2-{(5Z)-5-[(2E)-2-methyl-3-phenyl-2-propen-1-ylidene]-2,4-dioxo-1,3-thiazolidin-3-yl}acetamide

Molecular FormulaC₂₁H₁₈N₂O₄S
Average mass394.444 Da
Monoisotopic mass394.098724 Da
ChemSpider ID1275803

- Double-bond stereo

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

3-Thiazolidineacetamide, N-(3-hydroxyphenyl)-5-[(2E)-2-methyl-3-phenyl-2-propen-1-ylidene]-2,4-dioxo-, (5Z)- [ACD/Index Name]

N-(3-Hydroxyphenyl)-2-{(5Z)-5-[(2E)-2-methyl-3-phenyl-2-propen-1-yliden]-2,4-dioxo-1,3-thiazolidin-3-yl}acetamid [German] [ACD/IUPAC Name]

N-(3-Hydroxyphenyl)-2-{(5Z)-5-[(2E)-2-methyl-3-phenyl-2-propen-1-ylidene]-2,4-dioxo-1,3-thiazolidin-3-yl}acetamide [ACD/IUPAC Name]

N-(3-Hydroxyphényl)-2-{(5Z)-5-[(2E)-2-méthyl-3-phényl-2-propén-1-ylidène]-2,4-dioxo-1,3-thiazolidin-3-yl}acétamide [French] [ACD/IUPAC Name]

N-(3-Hydroxyphenyl)-2-{(5Z)-5-[(2E)-2-methyl-3-phenylprop-2-en-1-ylidene]-2,4-dioxo-1,3-thiazolidin-3-yl}acetamide

1164525-35-2 [RN]

2-[5-((2E)-2-methyl-3-phenylprop-2-enylidene)-2,4-dioxo(1,3-thiazolidin-3-yl)]-N-(3-hydroxyphenyl)acetamide

N-(3-hydroxyphenyl)-2-[(5Z)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide

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

MLS000574057 [DBID]

SMR000208960 [DBID]

ZINC04754546 [DBID]

Experimental data
Predicted - ACD/Labs
Predicted - EPISuite
Predicted - ChemAxon
Predicted - Mcule

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density:	1.5±0.1 g/cm³
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction:	1.766
Molar Refractivity:	112.4±0.3 cm³
#H bond acceptors:	6
#H bond donors:	2
#Freely Rotating Bonds:	5
#Rule of 5 Violations:	0

ACD/LogP:	3.57
ACD/LogD (pH 5.5):	2.81
ACD/BCF (pH 5.5):	80.56
ACD/KOC (pH 5.5):	805.40
ACD/LogD (pH 7.4):	2.81
ACD/BCF (pH 7.4):	80.04
ACD/KOC (pH 7.4):	800.21
Polar Surface Area:	112 Å²
Polarizability:	44.6±0.5 10^-24cm³
Surface Tension:	80.7±3.0 dyne/cm
Molar Volume:	271.6±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) =  2.71

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  692.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  302.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.99E-018  (Modified Grain method)
    Subcooled liquid VP: 1.27E-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):  16.16
       log Kow used: 2.71 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  96.696 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 :   7.89E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.209E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.71  (KowWin est)
  Log Kaw used:  -14.491  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.201
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0138
   Biowin2 (Non-Linear Model)     :   0.9430
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3517  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5287  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1343
   Biowin6 (MITI Non-Linear Model):   0.0027
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4924
 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):  1.69E-012 Pa (1.27E-014 mm Hg)
  Log Koa (Koawin est  ): 17.201
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.77E+006 
       Octanol/air (Koa) model:  3.9E+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 = 306.0480 E-12 cm3/molecule-sec
      Half-Life =     0.035 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.163 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    63.180000 E-17 cm3/molecule-sec
      Half-Life =     0.018 Days (at 7E11 mol/cm3)
      Half-Life =     26.120 Min
   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    :  1.621E+004
      Log Koc:  4.210 

 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 = 1.385 (BCF = 24.24)
       log Kow used: 2.71 (estimated)

 Volatilization from Water:
    Henry LC:  7.89E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.474E+013  hours   (6.141E+011 days)
    Half-Life from Model Lake : 1.608E+014  hours   (6.699E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               3.86  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.75  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       0.012           0.287        1000       
   Water     20.3            900          1000       
   Soil      79.5            1.8e+003     1000       
   Sediment  0.249           8.1e+003     0          
     Persistence Time: 1.04e+003 hr

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N-(3-Hydroxyphenyl)-2-{(5Z)-5-[(2E)-2-methyl-3-phenyl-2-propen-1-ylidene]-2,4-dioxo-1,3-thiazolidin-3-yl}acetamide

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