ChemSpider 2D Image | 1-(1H-Indol-3-ylmethyl)-4-piperidinecarboxylic acid | C15H18N2O2

1-(1H-Indol-3-ylmethyl)-4-piperidinecarboxylic acid

  • Molecular FormulaC15H18N2O2
  • Average mass258.316 Da
  • Monoisotopic mass258.136841 Da
  • ChemSpider ID5512250

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

1-((1H-Indol-3-yl)methyl)piperidine-4-carboxylic acid
1-(1H-Indol-3-ylmethyl)-4-piperidincarbonsäure [German] [ACD/IUPAC Name]
1-(1H-Indol-3-ylmethyl)-4-piperidinecarboxylic acid [ACD/IUPAC Name]
1-(1H-indol-3-ylmethyl)piperidine-4-carboxylic acid
100957-76-4 [RN]
4-Piperidinecarboxylic acid, 1-(1H-indol-3-ylmethyl)- [ACD/Index Name]
Acide 1-(1H-indol-3-ylméthyl)-4-pipéridinecarboxylique [French] [ACD/IUPAC Name]
[100957-76-4] [RN]
1-(1 H -Indol-3-ylmethyl)-piperidine-4-carboxylic
1-(1 H -Indol-3-ylmethyl)-piperidine-4-carboxylic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC04294643 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 476.4±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 78.0±3.0 kJ/mol
    Flash Point: 241.9±27.3 °C
    Index of Refraction: 1.662
    Molar Refractivity: 74.2±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 1.66
    ACD/LogD (pH 5.5): -0.41
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.03
    ACD/LogD (pH 7.4): -0.41
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.04
    Polar Surface Area: 56 Å2
    Polarizability: 29.4±0.5 10-24cm3
    Surface Tension: 64.1±3.0 dyne/cm
    Molar Volume: 200.5±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) =  -1.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  473.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  303.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.86E-011  (Modified Grain method)
    Subcooled liquid VP: 1.27E-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):  1939
       log Kow used: -1.21 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4414.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.72E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.728E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.21  (KowWin est)
  Log Kaw used:  -12.818  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.608
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4920
   Biowin2 (Non-Linear Model)     :   0.0963
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7381  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5726  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1167
   Biowin6 (MITI Non-Linear Model):   0.0341
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9771
 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):  1.69E-005 Pa (1.27E-007 mm Hg)
  Log Koa (Koawin est  ): 11.608
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.177 
       Octanol/air (Koa) model:  0.0995 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.865 
       Mackay model           :  0.934 
       Octanol/air (Koa) model:  0.888 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 301.6016 E-12 cm3/molecule-sec
      Half-Life =     0.035 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.534 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.899 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2578
      Log Koc:  3.411 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -1.21 (estimated)

 Volatilization from Water:
    Henry LC:  3.72E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.53E+011  hours   (1.054E+010 days)
    Half-Life from Model Lake :  2.76E+012  hours   (1.15E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       8.98e-007       0.851        1000       
   Water     46.4            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0891          8.1e+003     0          
     Persistence Time: 973 hr

    Click to predict properties on the Chemicalize site


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