ChemSpider 2D Image | Isopropyl [1-(4-butoxybenzoyl)-3-oxo-2-piperazinyl]acetate | C20H28N2O5

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

  • Molecular FormulaC20H28N2O5
  • Average mass376.447 Da
  • Monoisotopic mass376.199829 Da
  • ChemSpider ID4117699

More details:

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

[1-(4-Butoxybenzoyl)-3-oxo-2-pipérazinyl]acétate d'isopropyle [French] [ACD/IUPAC Name]
2-Piperazineacetic acid, 1-(4-butoxybenzoyl)-3-oxo-, 1-methylethyl ester [ACD/Index Name]
Isopropyl [1-(4-butoxybenzoyl)-3-oxo-2-piperazinyl]acetate [ACD/IUPAC Name]
Isopropyl-[1-(4-butoxybenzoyl)-3-oxo-2-piperazinyl]acetat [German] [ACD/IUPAC Name]
[1-(4-Butoxy-benzoyl)-3-oxo-piperazin-2-yl]-acetic acid isopropyl ester
1009172-14-8 [RN]
isopropyl [1-(4-butoxybenzoyl)-3-oxopiperazin-2-yl]acetate
isopropyl 2-[1-(4-butoxybenzoyl)-3-oxo-2-piperazinyl]acetate
ISOPROPYL 2-[1-(4-BUTOXYBENZOYL)-3-OXOPIPERAZIN-2-YL]ACETATE
methylethyl 2-{1-[(4-butoxyphenyl)carbonyl]-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: 1.1±0.1 g/cm3
    Boiling Point: 578.5±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 86.6±3.0 kJ/mol
    Flash Point: 303.7±28.7 °C
    Index of Refraction: 1.519
    Molar Refractivity: 100.7±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 0
    ACD/LogP: 1.64
    ACD/LogD (pH 5.5): 1.98
    ACD/BCF (pH 5.5): 18.69
    ACD/KOC (pH 5.5): 283.06
    ACD/LogD (pH 7.4): 1.98
    ACD/BCF (pH 7.4): 18.69
    ACD/KOC (pH 7.4): 283.06
    Polar Surface Area: 85 Å2
    Polarizability: 39.9±0.5 10-24cm3
    Surface Tension: 41.2±3.0 dyne/cm
    Molar Volume: 331.5±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) =  1.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  544.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  233.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.17E-011  (Modified Grain method)
    Subcooled liquid VP: 2.05E-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):  220.3
       log Kow used: 1.51 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  255.54 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.83E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.631E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.51  (KowWin est)
  Log Kaw used:  -11.805  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.315
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.4031
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6393  (weeks-months)
   Biowin4 (Primary Survey Model) :   4.2906  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6174
   Biowin6 (MITI Non-Linear Model):   0.4253
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1504
 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):  2.73E-007 Pa (2.05E-009 mm Hg)
  Log Koa (Koawin est  ): 13.315
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  11 
       Octanol/air (Koa) model:  5.07 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  73.7733 E-12 cm3/molecule-sec
      Half-Life =     0.145 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.740 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1433
      Log Koc:  3.156 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.266E-002  L/mol-sec
  Kb Half-Life at pH 8:       1.734  years  
  Kb Half-Life at pH 7:      17.342  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.461 (BCF = 2.894)
       log Kow used: 1.51 (estimated)

 Volatilization from Water:
    Henry LC:  3.83E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.966E+010  hours   (1.236E+009 days)
    Half-Life from Model Lake : 3.236E+011  hours   (1.348E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.98  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.88  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       0.000294        3.48         1000       
   Water     32.7            900          1000       
   Soil      67.2            1.8e+003     1000       
   Sediment  0.0831          8.1e+003     0          
     Persistence Time: 1.19e+003 hr

    Click to predict properties on the Chemicalize site


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