ChemSpider 2D Image | Ethyl 4-(3-phenylpropyl)-1-[3-(1H-pyrazol-1-yl)propyl]-4-piperidinecarboxylate | C23H33N3O2

Ethyl 4-(3-phenylpropyl)-1-[3-(1H-pyrazol-1-yl)propyl]-4-piperidinecarboxylate

  • Molecular FormulaC23H33N3O2
  • Average mass383.527 Da
  • Monoisotopic mass383.257263 Da
  • ChemSpider ID17320240

More details:






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

4-(3-Phénylpropyl)-1-[3-(1H-pyrazol-1-yl)propyl]-4-pipéridinecarboxylate d'éthyle [French] [ACD/IUPAC Name]
4-Piperidinecarboxylic acid, 4-(3-phenylpropyl)-1-[3-(1H-pyrazol-1-yl)propyl]-, ethyl ester [ACD/Index Name]
Ethyl 4-(3-phenylpropyl)-1-[3-(1H-pyrazol-1-yl)propyl]-4-piperidinecarboxylate [ACD/IUPAC Name]
Ethyl-4-(3-phenylpropyl)-1-[3-(1H-pyrazol-1-yl)propyl]-4-piperidincarboxylat [German] [ACD/IUPAC Name]
ETHYL 4-(3-PHENYLPROPYL)-1-[3-(1H-PYRAZOL-1-YL)PROPYL]PIPERIDINE-4-CARBOXYLATE
ETHYL 4-(3-PHENYLPROPYL)-1-[3-(PYRAZOL-1-YL)PROPYL]PIPERIDINE-4-CARBOXYLATE

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

Density: 1.1±0.1 g/cm3
Boiling Point: 506.1±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 77.6±3.0 kJ/mol
Flash Point: 259.9±28.7 °C
Index of Refraction: 1.564
Molar Refractivity: 114.5±0.5 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 0
ACD/LogP: 4.65
ACD/LogD (pH 5.5): 1.74
ACD/BCF (pH 5.5): 2.95
ACD/KOC (pH 5.5): 13.73
ACD/LogD (pH 7.4): 3.43
ACD/BCF (pH 7.4): 141.81
ACD/KOC (pH 7.4): 659.55
Polar Surface Area: 47 Å2
Polarizability: 45.4±0.5 10-24cm3
Surface Tension: 42.5±7.0 dyne/cm
Molar Volume: 351.7±7.0 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) =  5.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  468.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  197.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.66E-009  (Modified Grain method)
    Subcooled liquid VP: 1.75E-007 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):  1.277
       log Kow used: 5.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.6524 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 :   4.24E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.051E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.26  (KowWin est)
  Log Kaw used:  -8.761  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.021
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5327
   Biowin2 (Non-Linear Model)     :   0.5180
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9721  (months      )
   Biowin4 (Primary Survey Model) :   3.0183  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2835
   Biowin6 (MITI Non-Linear Model):   0.1032
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4719
 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):  2.33E-005 Pa (1.75E-007 mm Hg)
  Log Koa (Koawin est  ): 14.021
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.129 
       Octanol/air (Koa) model:  25.8 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.823 
       Mackay model           :  0.911 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 149.9217 E-12 cm3/molecule-sec
      Half-Life =     0.071 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.856 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.867 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.862E+005
      Log Koc:  5.270 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  5.843E-003  L/mol-sec
  Kb Half-Life at pH 8:       3.759  years  
  Kb Half-Life at pH 7:      37.592  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.348 (BCF = 2227)
       log Kow used: 5.26 (estimated)

 Volatilization from Water:
    Henry LC:  4.24E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.704E+007  hours   (1.127E+006 days)
    Half-Life from Model Lake :  2.95E+008  hours   (1.229E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              84.40  percent
    Total biodegradation:        0.72  percent
    Total sludge adsorption:    83.67  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       0.0011          1.71         1000       
   Water     5.14            1.44e+003    1000       
   Soil      67.5            2.88e+003    1000       
   Sediment  27.3            1.3e+004     0          
     Persistence Time: 3.8e+003 hr




                    

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