ChemSpider 2D Image | 5-(4-Chlorophenyl)-2-[({2-[4-(3-methylbutanoyl)-1-piperazinyl]ethyl}amino)methylene]-1,3-cyclohexanedione | C24H32ClN3O3

5-(4-Chlorophenyl)-2-[({2-[4-(3-methylbutanoyl)-1-piperazinyl]ethyl}amino)methylene]-1,3-cyclohexanedione

  • Molecular FormulaC24H32ClN3O3
  • Average mass445.982 Da
  • Monoisotopic mass445.213226 Da
  • ChemSpider ID2175682

  • Double-bond stereo - Double-bond stereo

More details:

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

1,3-Cyclohexanedione, 5-(4-chlorophenyl)-2-[[[2-[4-(3-methyl-1-oxobutyl)-1-piperazinyl]ethyl]amino]methylene]- [ACD/Index Name]
5-(4-Chlorophenyl)-2-[({2-[4-(3-methylbutanoyl)-1-piperazinyl]ethyl}amino)methylene]-1,3-cyclohexanedione [ACD/IUPAC Name]
5-(4-Chlorophényl)-2-[({2-[4-(3-méthylbutanoyl)-1-pipérazinyl]éthyl}amino)méthylène]-1,3-cyclohexanedione [French] [ACD/IUPAC Name]
5-(4-Chlorophenyl)-2-[({2-[4-(3-methylbutanoyl)piperazin-1-yl]ethyl}amino)methylene]cyclohexane-1,3-dione
5-(4-Chlorphenyl)-2-[({2-[4-(3-methylbutanoyl)-1-piperazinyl]ethyl}amino)methylen]-1,3-cyclohexandion [German] [ACD/IUPAC Name]
1-piperazineethanamine, N-[[4-(4-chlorophenyl)-2,6-dioxocyclohexylidene]methyl]-4-(3-methyl-1-oxobutyl)-
404898-42-6 [RN]
5-(4-chlorophenyl)-2-(((2-(4-(3-methylbutanoyl)piperazin-1-yl)ethyl)amino)methylene)cyclohexane-1,3-dione
5-(4-Chloro-phenyl)-2-({2-[4-(3-methyl-butyryl)-piperazin-1-yl]-ethylamino}-methylene)-cyclohexane-1,3-dione
5-(4-chlorophenyl)-2-[({2-[4-(3-methylbutanoyl)piperazin-1-yl]ethyl}amino)methylidene]cyclohexane-1,3-dione
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.2±0.1 g/cm3
    Boiling Point: 633.0±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 93.6±3.0 kJ/mol
    Flash Point: 336.6±31.5 °C
    Index of Refraction: 1.591
    Molar Refractivity: 123.0±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 2.71
    ACD/LogD (pH 5.5): 2.08
    ACD/BCF (pH 5.5): 15.01
    ACD/KOC (pH 5.5): 149.32
    ACD/LogD (pH 7.4): 2.80
    ACD/BCF (pH 7.4): 77.54
    ACD/KOC (pH 7.4): 771.56
    Polar Surface Area: 70 Å2
    Polarizability: 48.8±0.5 10-24cm3
    Surface Tension: 52.5±3.0 dyne/cm
    Molar Volume: 363.9±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) =  1.70

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  577.69  (Adapted Stein & Brown method)
    Melting Pt (deg C):  248.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.04E-012  (Modified Grain method)
    Subcooled liquid VP: 2.81E-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):  55.49
       log Kow used: 1.70 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1011.4 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 :   1.21E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.100E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.70  (KowWin est)
  Log Kaw used:  -20.306  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.006
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5798
   Biowin2 (Non-Linear Model)     :   0.0165
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6026  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8867  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0519
   Biowin6 (MITI Non-Linear Model):   0.0033
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.3191
 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):  3.75E-008 Pa (2.81E-010 mm Hg)
  Log Koa (Koawin est  ): 22.006
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  80.1 
       Octanol/air (Koa) model:  2.49E+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 = 258.0918 E-12 cm3/molecule-sec
      Half-Life =     0.041 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.839 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   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    :  2.15E+004
      Log Koc:  4.332 

 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 = 0.611 (BCF = 4.085)
       log Kow used: 1.70 (estimated)

 Volatilization from Water:
    Henry LC:  1.21E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.022E+019  hours   (4.258E+017 days)
    Half-Life from Model Lake : 1.115E+020  hours   (4.645E+018 days)

 Removal In Wastewater Treatment:
    Total removal:               2.05  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.95  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       3.7e-012        0.988        1000       
   Water     31.9            4.32e+003    1000       
   Soil      68              8.64e+003    1000       
   Sediment  0.0956          3.89e+004    0          
     Persistence Time: 2.35e+003 hr

    Click to predict properties on the Chemicalize site


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