N-(4-Chlorophenyl)-2-[(2E)-4-oxo-2-{(2E)-[(2E)-3-phenylprop-2-en-1-ylidene]hydrazono}-1,3-thiazolidin-5-yl]acetamide

Molecular FormulaC₂₀H₁₇ClN₄O₂S
Average mass412.893 Da
Monoisotopic mass412.076080 Da
ChemSpider ID7860592

- Double-bond stereo

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Names and Synonyms
Database ID(s)

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

5-Thiazoleacetamide, N-(4-chlorophenyl)-4,5-dihydro-4-oxo-2-[(2E)-2-[(2E)-3-phenyl-2-propen-1-ylidene]hydrazinyl]- [ACD/Index Name]

5-thiazolidineacetamide, N-(4-chlorophenyl)-4-oxo-2-[(2E)-2-[(2E)-3-phenyl-2-propen-1-ylidene]hydrazinylidene]-, (2E)- [ACD/Index Name]

N-(4-Chlorophenyl)-2-(4-oxo-2-{(2E)-2-[(2E)-3-phenyl-2-propen-1-ylidene]hydrazino}-4,5-dihydro-1,3-thiazol-5-yl)acetamide [ACD/IUPAC Name]

N-(4-Chlorophényl)-2-(4-oxo-2-{(2E)-2-[(2E)-3-phényl-2-propén-1-ylidène]hydrazino}-4,5-dihydro-1,3-thiazol-5-yl)acétamide [French] [ACD/IUPAC Name]

N-(4-Chlorophenyl)-2-[(2E)-4-oxo-2-{(2E)-[(2E)-3-phenylprop-2-en-1-ylidene]hydrazono}-1,3-thiazolidin-5-yl]acetamide

N-(4-Chlorphenyl)-2-(4-oxo-2-{(2E)-2-[(2E)-3-phenyl-2-propen-1-yliden]hydrazino}-4,5-dihydro-1,3-thiazol-5-yl)acetamid [German] [ACD/IUPAC Name]

2-[2-((2E,4E)-5-phenyl-1,2-diazapenta-2,4-dienylidene)-4-oxo(1,3-thiazolidin-5-yl)]-N-(4-chlorophenyl)acetamide

425400-59-5 [RN]

MFCD02131753

n-(4-chlorophenyl)-2-((e)-4-oxo-2-(((1e,2e)-3-phenylallylidene)hydrazono)thiazolidin-5-yl)acetamide

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

BIM-0001713.P001 [DBID]

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

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:	1.663
Molar Refractivity:	113.4±0.5 cm³
#H bond acceptors:	6
#H bond donors:	2
#Freely Rotating Bonds:	7
#Rule of 5 Violations:	0

ACD/LogP:	4.70
ACD/LogD (pH 5.5):	3.74
ACD/BCF (pH 5.5):	407.23
ACD/KOC (pH 5.5):	2568.76
ACD/LogD (pH 7.4):	3.74
ACD/BCF (pH 7.4):	407.25
ACD/KOC (pH 7.4):	2568.88
Polar Surface Area:	108 Å²
Polarizability:	45.0±0.5 10^-24cm³
Surface Tension:	54.3±7.0 dyne/cm
Molar Volume:	306.1±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) =  2.76

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  628.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  272.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.4E-014  (Modified Grain method)
    Subcooled liquid VP: 1.29E-011 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):  11.25
       log Kow used: 2.76 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  40.258 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.36E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.159E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.76  (KowWin est)
  Log Kaw used:  -14.659  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.419
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7068
   Biowin2 (Non-Linear Model)     :   0.4062
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0479  (months      )
   Biowin4 (Primary Survey Model) :   3.2970  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2859
   Biowin6 (MITI Non-Linear Model):   0.0006
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0222
 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):  1.72E-009 Pa (1.29E-011 mm Hg)
  Log Koa (Koawin est  ): 17.419
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.74E+003 
       Octanol/air (Koa) model:  6.44E+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 = 159.5575 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 167.1575 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.804 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.768 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     6.825000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     4.030 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     2.015 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   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    :  1.383E+006
      Log Koc:  6.141 

 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 = 1.423 (BCF = 26.5)
       log Kow used: 2.76 (estimated)

 Volatilization from Water:
    Henry LC:  5.36E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.22E+013  hours   (9.248E+011 days)
    Half-Life from Model Lake : 2.421E+014  hours   (1.009E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               4.10  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.99  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       3.79e-005       1.15         1000       
   Water     12.2            1.44e+003    1000       
   Soil      87.7            2.88e+003    1000       
   Sediment  0.177           1.3e+004     0          
     Persistence Time: 2.55e+003 hr

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N-(4-Chlorophenyl)-2-[(2E)-4-oxo-2-{(2E)-[(2E)-3-phenylprop-2-en-1-ylidene]hydrazono}-1,3-thiazolidin-5-yl]acetamide

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