ChemSpider 2D Image | Methyl 1-(3-cyclohexylpropanoyl)-4-piperidinecarboxylate | C16H27NO3

Methyl 1-(3-cyclohexylpropanoyl)-4-piperidinecarboxylate

  • Molecular FormulaC16H27NO3
  • Average mass281.391 Da
  • Monoisotopic mass281.199097 Da
  • ChemSpider ID661885

More details:

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

1-(3-Cyclohexylpropanoyl)-4-pipéridinecarboxylate de méthyle [French] [ACD/IUPAC Name]
4-Piperidinecarboxylic acid, 1-(3-cyclohexyl-1-oxopropyl)-, methyl ester [ACD/Index Name]
Methyl 1-(3-cyclohexylpropanoyl)-4-piperidinecarboxylate [ACD/IUPAC Name]
methyl 1-(3-cyclohexylpropanoyl)piperidine-4-carboxylate
Methyl-1-(3-cyclohexylpropanoyl)-4-piperidincarboxylat [German] [ACD/IUPAC Name]
1-(3-Cyclohexyl-propionyl)-piperidine-4-carboxylic acid methyl ester
MFCD03637810

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

ChemDiv2_001650 [DBID]
EU-0016451 [DBID]
MLS000535153 [DBID]
SMR000142589 [DBID]
ZINC00213806 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.1±0.1 g/cm3
Boiling Point: 416.1±38.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 66.9±3.0 kJ/mol
Flash Point: 205.5±26.8 °C
Index of Refraction: 1.493
Molar Refractivity: 77.1±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.30
ACD/LogD (pH 5.5): 3.62
ACD/BCF (pH 5.5): 332.94
ACD/KOC (pH 5.5): 2223.89
ACD/LogD (pH 7.4): 3.62
ACD/BCF (pH 7.4): 332.94
ACD/KOC (pH 7.4): 2223.89
Polar Surface Area: 47 Å2
Polarizability: 30.6±0.5 10-24cm3
Surface Tension: 39.4±3.0 dyne/cm
Molar Volume: 265.4±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) =  3.59

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  379.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  129.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.41E-006  (Modified Grain method)
    Subcooled liquid VP: 2.65E-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):  13.39
       log Kow used: 3.59 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  368.23 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.24E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.664E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.59  (KowWin est)
  Log Kaw used:  -7.761  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.351
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9979
   Biowin2 (Non-Linear Model)     :   0.9969
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6633  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8761  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6470
   Biowin6 (MITI Non-Linear Model):   0.6183
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5888
 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):  0.00353 Pa (2.65E-005 mm Hg)
  Log Koa (Koawin est  ): 11.351
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000849 
       Octanol/air (Koa) model:  0.0551 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0298 
       Mackay model           :  0.0636 
       Octanol/air (Koa) model:  0.815 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  44.3912 E-12 cm3/molecule-sec
      Half-Life =     0.241 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.891 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0467 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2594
      Log Koc:  3.414 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.849E-003  L/mol-sec
  Kb Half-Life at pH 8:      11.877  years  
  Kb Half-Life at pH 7:     118.766  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.068 (BCF = 116.9)
       log Kow used: 3.59 (estimated)

 Volatilization from Water:
    Henry LC:  4.24E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.316E+006  hours   (9.652E+004 days)
    Half-Life from Model Lake : 2.527E+007  hours   (1.053E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              15.25  percent
    Total biodegradation:        0.20  percent
    Total sludge adsorption:    15.04  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       0.00319         5.78         1000       
   Water     11.6            900          1000       
   Soil      87.4            1.8e+003     1000       
   Sediment  1.04            8.1e+003     0          
     Persistence Time: 1.83e+003 hr

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