ChemSpider 2D Image | 2-[({2-[4-(Cyclopentylcarbonyl)-1-piperazinyl]ethyl}amino)methylene]-5,5-dimethyl-1,3-cyclohexanedione | C21H33N3O3

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

  • Molecular FormulaC21H33N3O3
  • Average mass375.505 Da
  • Monoisotopic mass375.252197 Da
  • ChemSpider ID1622866

More details:

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

1,3-Cyclohexanedione, 2-[[[2-[4-(cyclopentylcarbonyl)-1-piperazinyl]ethyl]amino]methylene]-5,5-dimethyl- [ACD/Index Name]
2-[({2-[4-(Cyclopentylcarbonyl)-1-piperazinyl]ethyl}amino)methylen]-5,5-dimethyl-1,3-cyclohexandion [German] [ACD/IUPAC Name]
2-[({2-[4-(Cyclopentylcarbonyl)-1-piperazinyl]ethyl}amino)methylene]-5,5-dimethyl-1,3-cyclohexanedione [ACD/IUPAC Name]
2-[({2-[4-(Cyclopentylcarbonyl)-1-pipérazinyl]éthyl}amino)méthylène]-5,5-diméthyl-1,3-cyclohexanedione [French] [ACD/IUPAC Name]
2-[({2-[4-(Cyclopentylcarbonyl)piperazin-1-yl]ethyl}amino)methylene]-5,5-dimethylcyclohexane-1,3-dione
2-[({2-[4-(cyclopentylcarbonyl)piperazin-1-yl]ethyl}amino)methylidene]-5,5-dimethylcyclohexane-1,3-dione
2-[({2-[4-(cyclopentylcarbonyl)piperazinyl]ethyl}amino)methylene]-5,5-dimethylcyclohexane-1,3-dione
2-[[2-[4-(cyclopentanecarbonyl)piperazin-1-yl]ethylamino]methylidene]-5,5-dimethylcyclohexane-1,3-dione
2-{[2-(4-Cyclopentanecarbonyl-piperazin-1-yl)-ethylamino]-methylene}-5,5-dimethyl-cyclohexane-1,3-dione
329731-43-3 [RN]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 564.6±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 84.8±3.0 kJ/mol
    Flash Point: 295.3±30.1 °C
    Index of Refraction: 1.572
    Molar Refractivity: 105.6±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 1.47
    ACD/LogD (pH 5.5): 0.72
    ACD/BCF (pH 5.5): 1.38
    ACD/KOC (pH 5.5): 26.74
    ACD/LogD (pH 7.4): 1.45
    ACD/BCF (pH 7.4): 7.39
    ACD/KOC (pH 7.4): 143.27
    Polar Surface Area: 70 Å2
    Polarizability: 41.9±0.5 10-24cm3
    Surface Tension: 50.9±3.0 dyne/cm
    Molar Volume: 321.0±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) =  0.67

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  514.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  219.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.8E-011  (Modified Grain method)
    Subcooled liquid VP: 1.17E-008 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):  1152
       log Kow used: 0.67 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.0145e+005 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 :   2.08E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.203E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.67  (KowWin est)
  Log Kaw used:  -19.070  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.740
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5572
   Biowin2 (Non-Linear Model)     :   0.0331
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8277  (months      )
   Biowin4 (Primary Survey Model) :   3.0688  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2887
   Biowin6 (MITI Non-Linear Model):   0.0347
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.0887
 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):  1.56E-006 Pa (1.17E-008 mm Hg)
  Log Koa (Koawin est  ): 19.740
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.92 
       Octanol/air (Koa) model:  1.35E+007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.986 
       Mackay model           :  0.994 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 249.4001 E-12 cm3/molecule-sec
      Half-Life =     0.043 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.515 Hrs
   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): 0.99 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1917
      Log Koc:  3.283 

 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: 0.67 (estimated)

 Volatilization from Water:
    Henry LC:  2.08E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.455E+017  hours   (2.273E+016 days)
    Half-Life from Model Lake : 5.951E+018  hours   (2.479E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       2.56e-012       1.02         1000       
   Water     46.3            1.44e+003    1000       
   Soil      53.6            2.88e+003    1000       
   Sediment  0.0942          1.3e+004     0          
     Persistence Time: 1.23e+003 hr

    Click to predict properties on the Chemicalize site


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