ChemSpider 2D Image | 3-[(3R)-1-{[(2-Methyl-2-propanyl)oxy]carbonyl}-3-piperidinyl]propanoic acid | C13H23NO4

3-[(3R)-1-{[(2-Methyl-2-propanyl)oxy]carbonyl}-3-piperidinyl]propanoic acid

  • Molecular FormulaC13H23NO4
  • Average mass257.326 Da
  • Monoisotopic mass257.162720 Da
  • ChemSpider ID1236889

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

3-[(3R)-1-{[(2-Methyl-2-propanyl)oxy]carbonyl}-3-piperidinyl]propanoic acid [ACD/IUPAC Name]
3-[(3R)-1-{[(2-Methyl-2-propanyl)oxy]carbonyl}-3-piperidinyl]propansäure [German] [ACD/IUPAC Name]
3-Piperidinepropanoic acid, 1-[(1,1-dimethylethoxy)carbonyl]-, (3R)- [ACD/Index Name]
Acide 3-[(3R)-1-{[(2-méthyl-2-propanyl)oxy]carbonyl}-3-pipéridinyl]propanoïque [French] [ACD/IUPAC Name]
1476763-71-9 [RN]
3-[(3R)-1-tert-butoxycarbonyl-3-piperidyl]propanoic acid

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

Density: 1.1±0.1 g/cm3
Boiling Point: 386.4±15.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 69.7±6.0 kJ/mol
Flash Point: 187.5±20.4 °C
Index of Refraction: 1.486
Molar Refractivity: 67.0±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 1.68
ACD/LogD (pH 5.5): 1.13
ACD/BCF (pH 5.5): 2.70
ACD/KOC (pH 5.5): 41.61
ACD/LogD (pH 7.4): -0.67
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 67 Å2
Polarizability: 26.5±0.5 10-24cm3
Surface Tension: 40.7±3.0 dyne/cm
Molar Volume: 233.4±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) =  3.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  357.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  133.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.25E-006  (Modified Grain method)
    Subcooled liquid VP: 8.84E-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):  89.42
       log Kow used: 3.25 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1806.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.03E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.745E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.25  (KowWin est)
  Log Kaw used:  -9.608  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.858
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5933
   Biowin2 (Non-Linear Model)     :   0.3282
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7363  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.9022  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3433
   Biowin6 (MITI Non-Linear Model):   0.2285
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0613
 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):  0.0118 Pa (8.84E-005 mm Hg)
  Log Koa (Koawin est  ): 12.858
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000255 
       Octanol/air (Koa) model:  1.77 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00911 
       Mackay model           :  0.02 
       Octanol/air (Koa) model:  0.993 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  29.6650 E-12 cm3/molecule-sec
      Half-Life =     0.361 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.327 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0145 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  99.96
      Log Koc:  2.000 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.978E-015  L/mol-sec
  Kb Half-Life at pH 8: 5.521E+012  years  
  Kb Half-Life at pH 7: 5.521E+013  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 3.25 (estimated)

 Volatilization from Water:
    Henry LC:  6.03E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.558E+008  hours   (6.49E+006 days)
    Half-Life from Model Lake : 1.699E+009  hours   (7.08E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               8.47  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.33  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       4.58e-005       8.65         1000       
   Water     12.1            900          1000       
   Soil      87.4            1.8e+003     1000       
   Sediment  0.487           8.1e+003     0          
     Persistence Time: 1.81e+003 hr

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