ChemSpider 2D Image | 4-(cyclohexylcarbonyl)-1-phenethylpiperazine-2,6-dione | C19H24N2O3

4-(cyclohexylcarbonyl)-1-phenethylpiperazine-2,6-dione

  • Molecular FormulaC19H24N2O3
  • Average mass328.405 Da
  • Monoisotopic mass328.178680 Da
  • ChemSpider ID612798

More details:

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

2,6-Piperazinedione, 4-(cyclohexylcarbonyl)-1-(2-phenylethyl)- [ACD/Index Name]
4-(Cyclohexylcarbonyl)-1-(2-phenylethyl)-2,6-piperazindion [German] [ACD/IUPAC Name]
4-(Cyclohexylcarbonyl)-1-(2-phenylethyl)-2,6-piperazinedione [ACD/IUPAC Name]
4-(Cyclohexylcarbonyl)-1-(2-phényléthyl)-2,6-pipérazinedione [French] [ACD/IUPAC Name]
4-(cyclohexylcarbonyl)-1-(2-phenylethyl)piperazine-2,6-dione
4-(cyclohexylcarbonyl)-1-phenethylpiperazine-2,6-dione
4-Cyclohexanecarbonyl-1-phenethyl-piperazine-2,6-dione
4-(cyclohexanecarbonyl)-1-(2-phenylethyl)piperazine-2,6-dione
87693-74-1 [RN]

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

BAS 00319008 [DBID]
CBDivE_005115 [DBID]
IFLab1_001265 [DBID]
ZINC00085493 [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: 567.1±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 85.1±3.0 kJ/mol
    Flash Point: 265.1±22.5 °C
    Index of Refraction: 1.571
    Molar Refractivity: 89.9±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.30
    ACD/LogD (pH 5.5): 2.40
    ACD/BCF (pH 5.5): 39.64
    ACD/KOC (pH 5.5): 484.77
    ACD/LogD (pH 7.4): 2.40
    ACD/BCF (pH 7.4): 39.64
    ACD/KOC (pH 7.4): 484.77
    Polar Surface Area: 58 Å2
    Polarizability: 35.6±0.5 10-24cm3
    Surface Tension: 51.1±3.0 dyne/cm
    Molar Volume: 273.6±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) =  1.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  550.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  236.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.23E-012  (Modified Grain method)
    Subcooled liquid VP: 1.38E-009 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):  404.9
       log Kow used: 1.54 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  674.13 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.38E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.716E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.54  (KowWin est)
  Log Kaw used:  -10.012  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.552
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9841
   Biowin2 (Non-Linear Model)     :   0.9681
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3664  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5157  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0471
   Biowin6 (MITI Non-Linear Model):   0.0256
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8872
 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):  1.84E-007 Pa (1.38E-009 mm Hg)
  Log Koa (Koawin est  ): 11.552
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  16.3 
       Octanol/air (Koa) model:  0.0875 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  0.875 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  61.8494 E-12 cm3/molecule-sec
      Half-Life =     0.173 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.075 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.634E+004
      Log Koc:  4.822 

 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 = 0.485 (BCF = 3.055)
       log Kow used: 1.54 (estimated)

 Volatilization from Water:
    Henry LC:  2.38E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.458E+008  hours   (1.858E+007 days)
    Half-Life from Model Lake : 4.863E+009  hours   (2.026E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.99  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.89  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       0.024           4.15         1000       
   Water     32.8            900          1000       
   Soil      67.1            1.8e+003     1000       
   Sediment  0.0848          8.1e+003     0          
     Persistence Time: 1.13e+003 hr

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