ChemSpider 2D Image | (2E)-3-(4-Chlorophenyl)-N-{[4-(4-propionyl-1-piperazinyl)phenyl]carbamothioyl}acrylamide | C23H25ClN4O2S

(2E)-3-(4-Chlorophenyl)-N-{[4-(4-propionyl-1-piperazinyl)phenyl]carbamothioyl}acrylamide

  • Molecular FormulaC23H25ClN4O2S
  • Average mass456.988 Da
  • Monoisotopic mass456.138672 Da
  • ChemSpider ID4751373

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-3-(4-Chlorophenyl)-N-{[4-(4-propionyl-1-piperazinyl)phenyl]carbamothioyl}acrylamide [ACD/IUPAC Name]
(2E)-3-(4-Chlorophényl)-N-{[4-(4-propionyl-1-pipérazinyl)phényl]carbamothioyl}acrylamide [French] [ACD/IUPAC Name]
(2E)-3-(4-Chlorophenyl)-N-{[4-(4-propionylpiperazin-1-yl)phenyl]carbamothioyl}acrylamide
(2E)-3-(4-Chlorphenyl)-N-{[4-(4-propionyl-1-piperazinyl)phenyl]carbamothioyl}acrylamid [German] [ACD/IUPAC Name]
2-Propenamide, 3-(4-chlorophenyl)-N-[[[4-[4-(1-oxopropyl)-1-piperazinyl]phenyl]amino]thioxomethyl]-, (2E)- [ACD/Index Name]
(2E)-3-(4-chlorophenyl)-N-{[4-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl}prop-2-enamide
(E)-3-(4-chlorophenyl)-N-[[4-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]prop-2-enamide
1-[(2E)-3-(4-CHLOROPHENYL)PROP-2-ENOYL]-3-[4-(4-PROPANOYLPIPERAZIN-1-YL)PHENYL]THIOUREA
1-[3-(4-Chloro-phenyl)-acryloyl]-3-[4-(4-propionyl-piperazin-1-yl)-phenyl]-thiourea
688332-83-4 [RN]

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

ZINC04121746 [DBID]

    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: 1.674
    Molar Refractivity: 129.4±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 3.56
    ACD/LogD (pH 5.5): 2.75
    ACD/BCF (pH 5.5): 72.23
    ACD/KOC (pH 5.5): 742.31
    ACD/LogD (pH 7.4): 2.62
    ACD/BCF (pH 7.4): 53.90
    ACD/KOC (pH 7.4): 553.95
    Polar Surface Area: 97 Å2
    Polarizability: 51.3±0.5 10-24cm3
    Surface Tension: 64.7±3.0 dyne/cm
    Molar Volume: 344.7±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) =  3.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  654.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  284.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.6E-015  (Modified Grain method)
    Subcooled liquid VP: 2.72E-012 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):  0.5958
       log Kow used: 3.93 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.062234 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.08E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.633E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.93  (KowWin est)
  Log Kaw used:  -14.538  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.468
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7728
   Biowin2 (Non-Linear Model)     :   0.5878
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5652  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.3514  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1393
   Biowin6 (MITI Non-Linear Model):   0.0013
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.7888
 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):  3.63E-010 Pa (2.72E-012 mm Hg)
  Log Koa (Koawin est  ): 18.468
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.27E+003 
       Octanol/air (Koa) model:  7.21E+005 
   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 = 272.2593 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 274.9193 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =   28.286 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =   28.012 Min (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 =   785.828 Min (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    :  3.722E+004
      Log Koc:  4.571 

 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 = 2.324 (BCF = 210.9)
       log Kow used: 3.93 (estimated)

 Volatilization from Water:
    Henry LC:  7.08E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.768E+013  hours   (7.366E+011 days)
    Half-Life from Model Lake : 1.929E+014  hours   (8.035E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              26.97  percent
    Total biodegradation:        0.30  percent
    Total sludge adsorption:    26.68  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       8.01e-005       0.91         1000       
   Water     4.15            4.32e+003    1000       
   Soil      94.4            8.64e+003    1000       
   Sediment  1.48            3.89e+004    0          
     Persistence Time: 8e+003 hr

    Click to predict properties on the Chemicalize site


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