ChemSpider 2D Image | (2R,4R)-4-Methyl-2-piperidinecarboxylate | C9H17NO2

(2R,4R)-4-Methyl-2-piperidinecarboxylate

  • Molecular FormulaC9H17NO2
  • Average mass171.237 Da
  • Monoisotopic mass171.125931 Da
  • ChemSpider ID8488772

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(2R,4R)-4-Methyl-2-piperidinecarboxylate
(2R,4R)-4-Méthyl-2-pipéridinecarboxylate d'éthyle [French] [ACD/IUPAC Name]
(2R,4R)-ethyl 4-methylpiperidine-2-carboxylate
2-Piperidinecarboxylic acid, 4-methyl-, ethyl ester, (2R,4R)- [ACD/Index Name]
74863-85-7 [RN]
74892-82-3 [RN]
Ethyl (2R,4R)-4-methyl-2-piperidinecarboxylate [ACD/IUPAC Name]
Ethyl (2R,4R)-4-methylpiperidine-2-carboxylate
ethyl (2R,4R)-rel-4-methylpiperidine-2-carboxylate
Ethyl-(2R,4R)-4-methyl-2-piperidincarboxylat [German] [ACD/IUPAC Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 226.1±33.0 °C at 760 mmHg
    Vapour Pressure: 0.1±0.4 mmHg at 25°C
    Enthalpy of Vaporization: 46.3±3.0 kJ/mol
    Flash Point: 90.5±25.4 °C
    Index of Refraction: 1.442
    Molar Refractivity: 46.7±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 1.48
    ACD/LogD (pH 5.5): 0.23
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 9.27
    ACD/LogD (pH 7.4): 1.34
    ACD/BCF (pH 7.4): 5.93
    ACD/KOC (pH 7.4): 118.81
    Polar Surface Area: 38 Å2
    Polarizability: 18.5±0.5 10-24cm3
    Surface Tension: 29.2±3.0 dyne/cm
    Molar Volume: 176.6±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) =  1.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  243.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  48.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0224  (Modified Grain method)
    Subcooled liquid VP: 0.0369 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):  2.853e+004
       log Kow used: 1.56 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  92293 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 :   1.44E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.769E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.56  (KowWin est)
  Log Kaw used:  -4.230  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.790
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9940
   Biowin2 (Non-Linear Model)     :   0.9969
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9854  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8729  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7140
   Biowin6 (MITI Non-Linear Model):   0.6599
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7709
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  4.92 Pa (0.0369 mm Hg)
  Log Koa (Koawin est  ): 5.790
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.1E-007 
       Octanol/air (Koa) model:  1.51E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.2E-005 
       Mackay model           :  4.88E-005 
       Octanol/air (Koa) model:  1.21E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  88.1535 E-12 cm3/molecule-sec
      Half-Life =     0.121 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.456 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.54E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  130.7
      Log Koc:  2.116 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.747E-003  L/mol-sec
  Kb Half-Life at pH 8:      12.575  years  
  Kb Half-Life at pH 7:     125.745  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.504 (BCF = 3.194)
       log Kow used: 1.56 (estimated)

 Volatilization from Water:
    Henry LC:  1.44E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      533.4  hours   (22.22 days)
    Half-Life from Model Lake :       5928  hours   (247 days)

 Removal In Wastewater Treatment:
    Total removal:               2.07  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.90  percent
    Total to Air:                0.08  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.371           2.91         1000       
   Water     37.8            360          1000       
   Soil      61.8            720          1000       
   Sediment  0.0928          3.24e+003    0          
     Persistence Time: 382 hr

    Click to predict properties on the Chemicalize site


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