(2E)-N-(5-{[2-Oxo-2-(4-phenyl-1-piperazinyl)ethyl]sulfanyl}-1,3,4-thiadiazol-2-yl)-3-phenylacrylamide

Molecular FormulaC₂₃H₂₃N₅O₂S₂
Average mass465.591 Da
Monoisotopic mass465.129303 Da
ChemSpider ID4669755

- Double-bond stereo

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Names and Synonyms

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

(2E)-N-(5-{[2-Oxo-2-(4-phenyl-1-piperazinyl)ethyl]sulfanyl}-1,3,4-thiadiazol-2-yl)-3-phenylacrylamid [German] [ACD/IUPAC Name]

(2E)-N-(5-{[2-Oxo-2-(4-phenyl-1-piperazinyl)ethyl]sulfanyl}-1,3,4-thiadiazol-2-yl)-3-phenylacrylamide [ACD/IUPAC Name]

(2E)-N-(5-{[2-Oxo-2-(4-phényl-1-pipérazinyl)éthyl]sulfanyl}-1,3,4-thiadiazol-2-yl)-3-phénylacrylamide [French] [ACD/IUPAC Name]

(2E)-N-(5-{[2-Oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl}-1,3,4-thiadiazol-2-yl)-3-phenylacrylamide

(2E)-N-[(2Z)-5-{[2-Oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl}-1,3,4-thiadiazol-2(3H)-ylidene]-3-phenylacrylamide

2-propenamide, N-[(2Z)-5-[[2-oxo-2-(4-phenyl-1-piperazinyl)ethyl]thio]-1,3,4-thiadiazol-2(3H)-ylidene]-3-phenyl-, (2E)-

2-Propenamide, N-[5-[[2-oxo-2-(4-phenyl-1-piperazinyl)ethyl]thio]-1,3,4-thiadiazol-2-yl]-3-phenyl-, (2E)- [ACD/Index Name]

(2E)-N-(5-{[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl}-1,3,4-thiadiazol-2-yl)-3-phenylprop-2-enamide

(2E)-N-[(2Z)-5-{[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl}-1,3,4-thiadiazol-2(3H)-ylidene]-3-phenylprop-2-enamide

(E)-N-[5-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-phenylprop-2-enamide

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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:	1.4±0.1 g/cm³
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction:	1.700
Molar Refractivity:	129.1±0.4 cm³
#H bond acceptors:	7
#H bond donors:	1
#Freely Rotating Bonds:	7
#Rule of 5 Violations:	0

ACD/LogP:	4.41
ACD/LogD (pH 5.5):	3.62
ACD/BCF (pH 5.5):	330.43
ACD/KOC (pH 5.5):	2210.14
ACD/LogD (pH 7.4):	3.61
ACD/BCF (pH 7.4):	325.68
ACD/KOC (pH 7.4):	2178.39
Polar Surface Area:	132 Å²
Polarizability:	51.2±0.5 10^-24cm³
Surface Tension:	76.4±5.0 dyne/cm
Molar Volume:	334.2±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) =  2.69

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  712.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  311.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.83E-017  (Modified Grain method)
    Subcooled liquid VP: 7.96E-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):  6.006
       log Kow used: 2.69 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  24.944 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.71E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.927E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.69  (KowWin est)
  Log Kaw used:  -19.401  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.091
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9971
   Biowin2 (Non-Linear Model)     :   0.9591
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8511  (months      )
   Biowin4 (Primary Survey Model) :   3.3086  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2817
   Biowin6 (MITI Non-Linear Model):   0.0006
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.4936
 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):  1.06E-011 Pa (7.96E-014 mm Hg)
  Log Koa (Koawin est  ): 22.091
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.83E+005 
       Octanol/air (Koa) model:  3.03E+009 
   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 = 220.0802 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 222.7402 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.583 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.576 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.050000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     1.091 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =    13.097 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    :  1.242E+005
      Log Koc:  5.094 

 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 = 1.370 (BCF = 23.45)
       log Kow used: 2.69 (estimated)

 Volatilization from Water:
    Henry LC:  9.71E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.301E+018  hours   (5.421E+016 days)
    Half-Life from Model Lake : 1.419E+019  hours   (5.914E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               3.77  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.66  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       1.44e-007       1.12         1000       
   Water     12.7            1.44e+003    1000       
   Soil      87.1            2.88e+003    1000       
   Sediment  0.159           1.3e+004     0          
     Persistence Time: 2.51e+003 hr

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(2E)-N-(5-{[2-Oxo-2-(4-phenyl-1-piperazinyl)ethyl]sulfanyl}-1,3,4-thiadiazol-2-yl)-3-phenylacrylamide

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