ChemSpider 2D Image | 3-(4-Piperidinylmethyl)-1H-indole | C14H18N2

3-(4-Piperidinylmethyl)-1H-indole

  • Molecular FormulaC14H18N2
  • Average mass214.306 Da
  • Monoisotopic mass214.147003 Da
  • ChemSpider ID17962

More details:

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

1H-Indole, 3-(4-piperidinylmethyl)- [ACD/Index Name]
3-(4-Piperidinylmethyl)-1H-indol [German] [ACD/IUPAC Name]
3-(4-Piperidinylmethyl)-1H-indole [ACD/IUPAC Name]
3-(4-Pipéridinylméthyl)-1H-indole [French] [ACD/IUPAC Name]
3-(piperidin-4-ylmethyl)-1H-indole
3515-49-9 [RN]
4-(3-Indolyl-methyl)-piperidin [German]
1H-Indole, 3-(4-piperidinylmethyl)- (9CI)
1H-INDOLE,3-(PIPERIDIN-4-YLMETHYL)-
3-(4-Piperidinomethyl) indole
More...

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

BRN 0176648 [DBID]
LM 5015 [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: 401.7±25.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 65.3±3.0 kJ/mol
    Flash Point: 196.7±23.2 °C
    Index of Refraction: 1.620
    Molar Refractivity: 67.8±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 2
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 2.85
    ACD/LogD (pH 5.5): -0.10
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): 0.11
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.32
    Polar Surface Area: 28 Å2
    Polarizability: 26.9±0.5 10-24cm3
    Surface Tension: 47.6±3.0 dyne/cm
    Molar Volume: 193.2±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) =  3.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  374.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  136.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.58E-006  (Modified Grain method)
    Subcooled liquid VP: 3.46E-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):  492.2
       log Kow used: 3.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  358.43 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.02E-010  atm-m3/mole
   Group Method:   5.60E-011  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.478E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.38  (KowWin est)
  Log Kaw used:  -7.908  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.288
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8540
   Biowin2 (Non-Linear Model)     :   0.8392
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6752  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5133  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1846
   Biowin6 (MITI Non-Linear Model):   0.0658
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0262
 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):  0.00461 Pa (3.46E-005 mm Hg)
  Log Koa (Koawin est  ): 11.288
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00065 
       Octanol/air (Koa) model:  0.0476 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0229 
       Mackay model           :  0.0495 
       Octanol/air (Koa) model:  0.792 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 291.9531 E-12 cm3/molecule-sec
      Half-Life =     0.037 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.378 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0362 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.917E+004
      Log Koc:  4.593 

 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 = 1.899 (BCF = 79.27)
       log Kow used: 3.38 (estimated)

 Volatilization from Water:
    Henry LC:  5.6E-011 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.531E+007  hours   (6.377E+005 days)
    Half-Life from Model Lake :  1.67E+008  hours   (6.957E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              10.58  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:    10.41  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       0.000425        0.879        1000       
   Water     11.9            900          1000       
   Soil      87.5            1.8e+003     1000       
   Sediment  0.649           8.1e+003     0          
     Persistence Time: 1.81e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement