ChemSpider 2D Image | Cyclohexyl [1-(4-butoxybenzoyl)-3-oxo-2-piperazinyl]acetate | C23H32N2O5

Cyclohexyl [1-(4-butoxybenzoyl)-3-oxo-2-piperazinyl]acetate

  • Molecular FormulaC23H32N2O5
  • Average mass416.511 Da
  • Monoisotopic mass416.231110 Da
  • ChemSpider ID4117749

More details:

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

[1-(4-Butoxybenzoyl)-3-oxo-2-pipérazinyl]acétate de cyclohexyle [French] [ACD/IUPAC Name]
2-Piperazineacetic acid, 1-(4-butoxybenzoyl)-3-oxo-, cyclohexyl ester [ACD/Index Name]
Cyclohexyl [1-(4-butoxybenzoyl)-3-oxo-2-piperazinyl]acetate [ACD/IUPAC Name]
Cyclohexyl-[1-(4-butoxybenzoyl)-3-oxo-2-piperazinyl]acetat [German] [ACD/IUPAC Name]
[1-(4-Butoxy-benzoyl)-3-oxo-piperazin-2-yl]-acetic acid cyclohexyl ester
1009424-23-0 [RN]
cyclohexyl [1-(4-butoxybenzoyl)-3-oxopiperazin-2-yl]acetate
cyclohexyl {1-[(4-butoxyphenyl)carbonyl]-3-oxopiperazin-2-yl}acetate
cyclohexyl 2-[1-(4-butoxybenzoyl)-3-oxo-2-piperazinyl]acetate
cyclohexyl 2-[1-(4-butoxybenzoyl)-3-oxopiperazin-2-yl]acetate
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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: 628.6±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 93.0±3.0 kJ/mol
    Flash Point: 334.0±30.1 °C
    Index of Refraction: 1.561
    Molar Refractivity: 112.7±0.4 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 0
    ACD/LogP: 2.83
    ACD/LogD (pH 5.5): 2.77
    ACD/BCF (pH 5.5): 74.80
    ACD/KOC (pH 5.5): 763.78
    ACD/LogD (pH 7.4): 2.77
    ACD/BCF (pH 7.4): 74.80
    ACD/KOC (pH 7.4): 763.78
    Polar Surface Area: 85 Å2
    Polarizability: 44.7±0.5 10-24cm3
    Surface Tension: 51.3±5.0 dyne/cm
    Molar Volume: 347.8±5.0 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) =  2.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  591.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  255.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.87E-013  (Modified Grain method)
    Subcooled liquid VP: 1.25E-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):  8.57
       log Kow used: 2.87 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  27.526 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.95E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.475E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.87  (KowWin est)
  Log Kaw used:  -11.792  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.662
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3841
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5507  (weeks-months)
   Biowin4 (Primary Survey Model) :   4.2328  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6591
   Biowin6 (MITI Non-Linear Model):   0.4150
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3861
 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):  1.67E-008 Pa (1.25E-010 mm Hg)
  Log Koa (Koawin est  ): 14.662
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  180 
       Octanol/air (Koa) model:  113 
   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 =  82.0960 E-12 cm3/molecule-sec
      Half-Life =     0.130 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.563 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  1.096E+004
      Log Koc:  4.040 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.202E-003  L/mol-sec
  Kb Half-Life at pH 8:       5.226  years  
  Kb Half-Life at pH 7:      52.263  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.509 (BCF = 32.31)
       log Kow used: 2.87 (estimated)

 Volatilization from Water:
    Henry LC:  3.95E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.025E+010  hours   (1.26E+009 days)
    Half-Life from Model Lake :   3.3E+011  hours   (1.375E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               4.73  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.61  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       0.00366         3.13         1000       
   Water     13.6            900          1000       
   Soil      86.2            1.8e+003     1000       
   Sediment  0.233           8.1e+003     0          
     Persistence Time: 1.72e+003 hr

    Click to predict properties on the Chemicalize site


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