ChemSpider 2D Image | 3-Phenylpropyl [1-(4-butoxybenzoyl)-3-oxo-2-piperazinyl]acetate | C26H32N2O5

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

  • Molecular FormulaC26H32N2O5
  • Average mass452.543 Da
  • Monoisotopic mass452.231110 Da
  • ChemSpider ID4117705

More details:






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

[1-(4-Butoxybenzoyl)-3-oxo-2-pipérazinyl]acétate de 3-phénylpropyle [French] [ACD/IUPAC Name]
2-Piperazineacetic acid, 1-(4-butoxybenzoyl)-3-oxo-, 3-phenylpropyl ester [ACD/Index Name]
3-Phenylpropyl [1-(4-butoxybenzoyl)-3-oxo-2-piperazinyl]acetate [ACD/IUPAC Name]
3-Phenylpropyl-[1-(4-butoxybenzoyl)-3-oxo-2-piperazinyl]acetat [German] [ACD/IUPAC Name]
[1-(4-Butoxy-benzoyl)-3-oxo-piperazin-2-yl]-acetic acid 3-phenyl-propyl ester
1042094-45-0 [RN]
3-phenylpropyl [1-(4-butoxybenzoyl)-3-oxopiperazin-2-yl]acetate
3-phenylpropyl {1-[(4-butoxyphenyl)carbonyl]-3-oxopiperazin-2-yl}acetate
3-phenylpropyl 2-[1-(4-butoxybenzoyl)-3-oxo-2-piperazinyl]acetate
3-phenylpropyl 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

Density: 1.2±0.1 g/cm3
Boiling Point: 670.7±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 98.6±3.0 kJ/mol
Flash Point: 359.4±31.5 °C
Index of Refraction: 1.552
Molar Refractivity: 125.2±0.3 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 0
ACD/LogP: 3.46
ACD/LogD (pH 5.5): 3.35
ACD/BCF (pH 5.5): 208.23
ACD/KOC (pH 5.5): 1589.36
ACD/LogD (pH 7.4): 3.35
ACD/BCF (pH 7.4): 208.23
ACD/KOC (pH 7.4): 1589.36
Polar Surface Area: 85 Å2
Polarizability: 49.6±0.5 10-24cm3
Surface Tension: 45.2±3.0 dyne/cm
Molar Volume: 391.9±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) =  3.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  635.34  (Adapted Stein & Brown method)
    Melting Pt (deg C):  275.82  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.5E-014  (Modified Grain method)
    Subcooled liquid VP: 8.73E-012 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):  2.227
       log Kow used: 3.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.67321 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.09E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.011E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.29  (KowWin est)
  Log Kaw used:  -12.898  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.188
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.5497
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4183  (weeks-months)
   Biowin4 (Primary Survey Model) :   4.1172  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5251
   Biowin6 (MITI Non-Linear Model):   0.2494
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1542
 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):  1.16E-009 Pa (8.73E-012 mm Hg)
  Log Koa (Koawin est  ): 16.188
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.58E+003 
       Octanol/air (Koa) model:  3.78E+003 
   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 =  79.5798 E-12 cm3/molecule-sec
      Half-Life =     0.134 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.613 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    :  6.877E+004
      Log Koc:  4.837 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.430E-002  L/mol-sec
  Kb Half-Life at pH 8:       1.536  years  
  Kb Half-Life at pH 7:      15.360  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.833 (BCF = 68.09)
       log Kow used: 3.29 (estimated)

 Volatilization from Water:
    Henry LC:  3.09E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.031E+011  hours   (1.68E+010 days)
    Half-Life from Model Lake : 4.397E+012  hours   (1.832E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               9.07  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.91  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       0.00442         3.23         1000       
   Water     12.2            900          1000       
   Soil      87.3            1.8e+003     1000       
   Sediment  0.539           8.1e+003     0          
     Persistence Time: 1.78e+003 hr




                    

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