ChemSpider 2D Image | 5-(1-Methyl-4-piperidinyl)-1H-indole | C14H18N2

5-(1-Methyl-4-piperidinyl)-1H-indole

  • Molecular FormulaC14H18N2
  • Average mass214.306 Da
  • Monoisotopic mass214.147003 Da
  • ChemSpider ID19334291

More details:

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

1H-Indole, 5-(1-methyl-4-piperidinyl)- [ACD/Index Name]
5-(1-Methyl-4-piperidinyl)-1H-indol [German] [ACD/IUPAC Name]
5-(1-Methyl-4-piperidinyl)-1H-indole [ACD/IUPAC Name]
5-(1-Méthyl-4-pipéridinyl)-1H-indole [French] [ACD/IUPAC Name]
5-(1-methylpiperidin-4-yl)-1h-indole
5-(1-METHYL-PIPERIDIN-4-YL)-1H-INDOLE
885273-33-6 [RN]
[885273-33-6] [RN]
1H-INDOLE,5-(1-METHYL-4-PIPERIDINYL)-
MFCD04114740

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 373.4±35.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 62.1±3.0 kJ/mol
    Flash Point: 179.6±25.9 °C
    Index of Refraction: 1.618
    Molar Refractivity: 68.1±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 2.33
    ACD/LogD (pH 5.5): -0.36
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): 0.77
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 8.59
    Polar Surface Area: 19 Å2
    Polarizability: 27.0±0.5 10-24cm3
    Surface Tension: 45.8±3.0 dyne/cm
    Molar Volume: 194.1±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) =  3.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  357.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  121.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.58E-006  (Modified Grain method)
    Subcooled liquid VP: 8.69E-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):  853.5
       log Kow used: 3.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  396.98 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.00E-010  atm-m3/mole
   Group Method:   2.28E-010  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.165E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.10  (KowWin est)
  Log Kaw used:  -7.689  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.789
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4949
   Biowin2 (Non-Linear Model)     :   0.1571
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3959  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1820  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1004
   Biowin6 (MITI Non-Linear Model):   0.0646
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3569
 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):  0.0116 Pa (8.69E-005 mm Hg)
  Log Koa (Koawin est  ): 10.789
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000259 
       Octanol/air (Koa) model:  0.0151 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00927 
       Mackay model           :  0.0203 
       Octanol/air (Koa) model:  0.547 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 294.3940 E-12 cm3/molecule-sec
      Half-Life =     0.036 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.159 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0148 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.584E+004
      Log Koc:  4.412 

 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 = 1.684 (BCF = 48.26)
       log Kow used: 3.10 (estimated)

 Volatilization from Water:
    Henry LC:  2.28E-010 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 3.759E+006  hours   (1.566E+005 days)
    Half-Life from Model Lake : 4.101E+007  hours   (1.709E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               6.64  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.50  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       0.00168         0.872        1000       
   Water     12.8            900          1000       
   Soil      86.9            1.8e+003     1000       
   Sediment  0.364           8.1e+003     0          
     Persistence Time: 1.74e+003 hr

    Click to predict properties on the Chemicalize site


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