ChemSpider 2D Image | Methyl 1-(5-fluoropentyl)-4-[phenyl(propionyl)amino]-4-piperidinecarboxylate | C21H31FN2O3

Methyl 1-(5-fluoropentyl)-4-[phenyl(propionyl)amino]-4-piperidinecarboxylate

  • Molecular FormulaC21H31FN2O3
  • Average mass378.481 Da
  • Monoisotopic mass378.231873 Da
  • ChemSpider ID9727386

More details:






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

1-(5-Fluoropentyl)-4-[phényl(propionyl)amino]-4-pipéridinecarboxylate de méthyle [French] [ACD/IUPAC Name]
4-Piperidinecarboxylic acid, 1-(5-fluoropentyl)-4-[(1-oxopropyl)phenylamino]-, methyl ester [ACD/Index Name]
Methyl 1-(5-fluoropentyl)-4-[phenyl(propionyl)amino]-4-piperidinecarboxylate [ACD/IUPAC Name]
Methyl-1-(5-fluorpentyl)-4-[phenyl(propionyl)amino]-4-piperidincarboxylat [German] [ACD/IUPAC Name]
CHEMBL371710

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

Density: 1.1±0.1 g/cm3
Boiling Point: 470.9±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 73.3±3.0 kJ/mol
Flash Point: 238.6±28.7 °C
Index of Refraction: 1.525
Molar Refractivity: 104.1±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 0
ACD/LogP: 3.13
ACD/LogD (pH 5.5): 1.21
ACD/BCF (pH 5.5): 1.86
ACD/KOC (pH 5.5): 17.31
ACD/LogD (pH 7.4): 2.72
ACD/BCF (pH 7.4): 60.46
ACD/KOC (pH 7.4): 561.89
Polar Surface Area: 50 Å2
Polarizability: 41.3±0.5 10-24cm3
Surface Tension: 41.8±3.0 dyne/cm
Molar Volume: 339.7±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) =  3.32

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  456.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  190.25  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.4E-009  (Modified Grain method)
    Subcooled liquid VP: 3.45E-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):  6.08
       log Kow used: 3.32 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  87.99 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 :   2.52E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.242E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.32  (KowWin est)
  Log Kaw used:  -8.987  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.307
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6906
   Biowin2 (Non-Linear Model)     :   0.9053
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0038  (months      )
   Biowin4 (Primary Survey Model) :   3.2995  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4740
   Biowin6 (MITI Non-Linear Model):   0.0048
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7113
 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):  4.6E-005 Pa (3.45E-007 mm Hg)
  Log Koa (Koawin est  ): 12.307
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0652 
       Octanol/air (Koa) model:  0.498 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.702 
       Mackay model           :  0.839 
       Octanol/air (Koa) model:  0.976 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 118.3781 E-12 cm3/molecule-sec
      Half-Life =     0.090 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.084 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.771 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.538E+004
      Log Koc:  4.187 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.186E-003  L/mol-sec
  Kb Half-Life at pH 8:       3.551  years  
  Kb Half-Life at pH 7:      35.505  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.856 (BCF = 71.77)
       log Kow used: 3.32 (estimated)

 Volatilization from Water:
    Henry LC:  2.52E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  4.52E+007  hours   (1.883E+006 days)
    Half-Life from Model Lake : 4.931E+008  hours   (2.055E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               9.54  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:     9.39  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       0.000521        2.17         1000       
   Water     9.63            1.44e+003    1000       
   Soil      89.8            2.88e+003    1000       
   Sediment  0.527           1.3e+004     0          
     Persistence Time: 2.77e+003 hr




                    

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