ChemSpider 2D Image | N-Allyl-4-[2-({[4-(4-chlorophenyl)-2,6-dioxocyclohexylidene]methyl}amino)ethyl]-1-piperazinecarbothioamide | C23H29ClN4O2S

N-Allyl-4-[2-({[4-(4-chlorophenyl)-2,6-dioxocyclohexylidene]methyl}amino)ethyl]-1-piperazinecarbothioamide

  • Molecular FormulaC23H29ClN4O2S
  • Average mass461.020 Da
  • Monoisotopic mass460.169983 Da
  • ChemSpider ID2188137

  • Double-bond stereo - Double-bond stereo

More details:

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

1-Piperazinecarbothioamide, 4-[2-[[[4-(4-chlorophenyl)-2,6-dioxocyclohexylidene]methyl]amino]ethyl]-N-2-propen-1-yl- [ACD/Index Name]
N-Allyl-4-[2-({[4-(4-chlorophenyl)-2,6-dioxocyclohexylidene]methyl}amino)ethyl]-1-piperazinecarbothioamide [ACD/IUPAC Name]
N-Allyl-4-[2-({[4-(4-chlorophényl)-2,6-dioxocyclohexylidène]méthyl}amino)éthyl]-1-pipérazinecarbothioamide [French] [ACD/IUPAC Name]
N-Allyl-4-[2-({[4-(4-chlorophenyl)-2,6-dioxocyclohexylidene]methyl}amino)ethyl]piperazine-1-carbothioamide
N-Allyl-4-[2-({[4-(4-chlorphenyl)-2,6-dioxocyclohexyliden]methyl}amino)ethyl]-1-piperazincarbothioamid [German] [ACD/IUPAC Name]
1-piperazinecarbothioamide, 4-[2-[[[4-(4-chlorophenyl)-2,6-dioxocyclohexylidene]methyl]amino]ethyl]-N-2-propenyl-
4-(2-{[4-(4-Chloro-phenyl)-2,6-dioxo-cyclohexylidenemethyl]-amino}-ethyl)-piperazine-1-carbothioic acid allylamide
4-[2-({[4-(4-chlorophenyl)-2,6-dioxocyclohexylidene]methyl}amino)ethyl]-N-(prop-2-en-1-yl)piperazine-1-carbothioamide
432499-74-6 [RN]
5-(4-chlorophenyl)-2-{[(2-{4-[(prop-2-enylamino)thioxomethyl]piperazinyl}ethyl)amino]methylene}cyclohexane-1,3-dione
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point: 620.5±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 92.0±3.0 kJ/mol
    Flash Point: 329.1±34.3 °C
    Index of Refraction: 1.639
    Molar Refractivity: 129.0±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 0
    ACD/LogP: 2.06
    ACD/LogD (pH 5.5): 2.14
    ACD/BCF (pH 5.5): 20.73
    ACD/KOC (pH 5.5): 243.67
    ACD/LogD (pH 7.4): 2.48
    ACD/BCF (pH 7.4): 44.93
    ACD/KOC (pH 7.4): 527.99
    Polar Surface Area: 97 Å2
    Polarizability: 51.1±0.5 10-24cm3
    Surface Tension: 60.4±3.0 dyne/cm
    Molar Volume: 358.8±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) =  1.47

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  592.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  255.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.62E-013  (Modified Grain method)
    Subcooled liquid VP: 1.19E-010 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):  722.5
       log Kow used: 1.47 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  30.677 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Vinyl/Allyl Ketones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.10E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.039E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.47  (KowWin est)
  Log Kaw used:  -19.066  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.536
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5727
   Biowin2 (Non-Linear Model)     :   0.0133
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5694  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8650  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0282
   Biowin6 (MITI Non-Linear Model):   0.0024
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.2147
 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):  1.59E-008 Pa (1.19E-010 mm Hg)
  Log Koa (Koawin est  ): 20.536
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  189 
       Octanol/air (Koa) model:  8.43E+007 
   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 = 410.2636 E-12 cm3/molecule-sec
      Half-Life =     0.026 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    18.771 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.375000 E-17 cm3/molecule-sec
      Half-Life =     0.833 Days (at 7E11 mol/cm3)
      Half-Life =     20.003 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    :  9905
      Log Koc:  3.996 

 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 = 0.429 (BCF = 2.688)
       log Kow used: 1.47 (estimated)

 Volatilization from Water:
    Henry LC:  2.1E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.986E+017  hours   (2.494E+016 days)
    Half-Life from Model Lake : 6.531E+018  hours   (2.721E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               1.96  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.87  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       1.83e-010       0.607        1000       
   Water     38.1            4.32e+003    1000       
   Soil      61.8            8.64e+003    1000       
   Sediment  0.0979          3.89e+004    0          
     Persistence Time: 2.03e+003 hr

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