ChemSpider 2D Image | 3-(1-Methyl-4-propionyl-4-piperidinyl)phenyl acetate | C17H23NO3

3-(1-Methyl-4-propionyl-4-piperidinyl)phenyl acetate

  • Molecular FormulaC17H23NO3
  • Average mass289.369 Da
  • Monoisotopic mass289.167786 Da
  • ChemSpider ID10441717

More details:






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

1-Propanone, 1-[4-[3-(acetyloxy)phenyl]-1-methyl-4-piperidinyl]- [ACD/Index Name]
3-(1-Methyl-4-propionyl-4-piperidinyl)phenyl acetate [ACD/IUPAC Name]
3-(1-Methyl-4-propionyl-4-piperidinyl)phenyl-acetat [German] [ACD/IUPAC Name]
Acétate de 3-(1-méthyl-4-propionyl-4-pipéridinyl)phényle [French] [ACD/IUPAC Name]
107419-07-8 [RN]
3-(1-Methyl-4-propanoylpiperidin-4-yl)phenyl acetate

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 409.4±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 66.2±3.0 kJ/mol
Flash Point: 201.4±28.7 °C
Index of Refraction: 1.521
Molar Refractivity: 80.9±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 1.65
ACD/LogD (pH 5.5): -0.37
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.06
ACD/LogD (pH 7.4): 1.22
ACD/BCF (pH 7.4): 4.20
ACD/KOC (pH 7.4): 79.35
Polar Surface Area: 47 Å2
Polarizability: 32.1±0.5 10-24cm3
Surface Tension: 39.7±3.0 dyne/cm
Molar Volume: 265.5±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) =  2.02
    Log Kow (Exper. database match) =  1.05
       Exper. Ref:  BioByte (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  375.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  139.93  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.24E-006  (Modified Grain method)
    Subcooled liquid VP: 3.24E-005 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):  1.829e+004
       log Kow used: 1.05 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3037.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.27E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.663E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.05  (exp database)
  Log Kaw used:  -8.874  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.924
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4016
   Biowin2 (Non-Linear Model)     :   0.1947
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2105  (months      )
   Biowin4 (Primary Survey Model) :   3.1955  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4579
   Biowin6 (MITI Non-Linear Model):   0.2545
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8675
 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):  0.00432 Pa (3.24E-005 mm Hg)
  Log Koa (Koawin est  ): 9.924
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000694 
       Octanol/air (Koa) model:  0.00206 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0245 
       Mackay model           :  0.0526 
       Octanol/air (Koa) model:  0.142 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 103.2971 E-12 cm3/molecule-sec
      Half-Life =     0.104 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.243 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0386 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  995.9
      Log Koc:  2.998 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.008E+000  L/mol-sec
  Kb Half-Life at pH 8:       7.959  days   
  Kb Half-Life at pH 7:      79.594  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.108 (BCF = 1.284)
       log Kow used: 1.05 (expkow database)

 Volatilization from Water:
    Henry LC:  3.27E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.046E+007  hours   (1.269E+006 days)
    Half-Life from Model Lake : 3.323E+008  hours   (1.384E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  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       0.000352        2.48         1000       
   Water     42.6            1.44e+003    1000       
   Soil      57.3            2.88e+003    1000       
   Sediment  0.0922          1.3e+004     0          
     Persistence Time: 1.3e+003 hr




                    

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