ChemSpider 2D Image | 2-({[2-(4-Acetyl-1-piperazinyl)ethyl]amino}methylene)-5-(3,4-dimethoxyphenyl)-1,3-cyclohexanedione | C23H31N3O5

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

  • Molecular FormulaC23H31N3O5
  • Average mass429.509 Da
  • Monoisotopic mass429.226379 Da
  • ChemSpider ID2189385

  • Double-bond stereo - Double-bond stereo

More details:

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

1,3-Cyclohexanedione, 2-[[[2-(4-acetyl-1-piperazinyl)ethyl]amino]methylene]-5-(3,4-dimethoxyphenyl)- [ACD/Index Name]
2-({[2-(4-Acetyl-1-piperazinyl)ethyl]amino}methylen)-5-(3,4-dimethoxyphenyl)-1,3-cyclohexandion [German] [ACD/IUPAC Name]
2-({[2-(4-Acetyl-1-piperazinyl)ethyl]amino}methylene)-5-(3,4-dimethoxyphenyl)-1,3-cyclohexanedione [ACD/IUPAC Name]
2-({[2-(4-Acétyl-1-pipérazinyl)éthyl]amino}méthylène)-5-(3,4-diméthoxyphényl)-1,3-cyclohexanedione [French] [ACD/IUPAC Name]
2-({[2-(4-Acetylpiperazin-1-yl)ethyl]amino}methylene)-5-(3,4-dimethoxyphenyl)cyclohexane-1,3-dione
1-acetyl-4-[2-({[4-(3,4-dimethoxyphenyl)-2,6-dioxocyclohexylidene]methyl}amino)ethyl]piperazine
1-piperazineethanamine, 4-acetyl-N-[[4-(3,4-dimethoxyphenyl)-2,6-dioxocyclohexylidene]methyl]-
2-(((2-(4-acetylpiperazin-1-yl)ethyl)amino)methylene)-5-(3,4-dimethoxyphenyl)cyclohexane-1,3-dione
2-({[2-(4-acetylpiperazin-1-yl)ethyl]amino}methylidene)-5-(3,4-dimethoxyphenyl)cyclohexane-1,3-dione
2-{[2-(4-Acetyl-piperazin-1-yl)-ethylamino]-methylene}-5-(3,4-dimethoxy-phenyl)-cyclohexane-1,3-dione
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MLS000112461 [DBID]
SMR000108375 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.2±0.1 g/cm3
    Boiling Point: 634.5±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 93.8±3.0 kJ/mol
    Flash Point: 337.5±31.5 °C
    Index of Refraction: 1.587
    Molar Refractivity: 117.6±0.3 cm3
    #H bond acceptors: 8
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 0.44
    ACD/LogD (pH 5.5): 0.41
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 16.82
    ACD/LogD (pH 7.4): 1.21
    ACD/BCF (pH 7.4): 4.79
    ACD/KOC (pH 7.4): 104.74
    Polar Surface Area: 88 Å2
    Polarizability: 46.6±0.5 10-24cm3
    Surface Tension: 52.3±3.0 dyne/cm
    Molar Volume: 350.0±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) =  -0.70

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  578.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  249.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.78E-013  (Modified Grain method)
    Subcooled liquid VP: 2.68E-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):  386.2
       log Kow used: -0.70 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  25853 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 :   2.44E-025  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.431E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.70  (KowWin est)
  Log Kaw used:  -23.001  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.301
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0339
   Biowin2 (Non-Linear Model)     :   0.9343
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7294  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.2300  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3749
   Biowin6 (MITI Non-Linear Model):   0.0567
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.4051
 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):  3.57E-008 Pa (2.68E-010 mm Hg)
  Log Koa (Koawin est  ): 22.301
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  84 
       Octanol/air (Koa) model:  4.91E+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 = 293.5709 E-12 cm3/molecule-sec
      Half-Life =     0.036 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.233 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    :  1246
      Log Koc:  3.096 

 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 = 0.500 (BCF = 3.162)
       log Kow used: -0.70 (estimated)

 Volatilization from Water:
    Henry LC:  2.44E-025 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.973E+021  hours   (2.072E+020 days)
    Half-Life from Model Lake : 5.425E+022  hours   (2.26E+021 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       1.23e-014       0.869        1000       
   Water     53.8            4.32e+003    1000       
   Soil      46.1            8.64e+003    1000       
   Sediment  0.106           3.89e+004    0          
     Persistence Time: 1.51e+003 hr

    Click to predict properties on the Chemicalize site


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