ChemSpider 2D Image | 5-Methoxy-3-[2-(1-piperidinyl)ethyl]-1H-indole | C16H22N2O

5-Methoxy-3-[2-(1-piperidinyl)ethyl]-1H-indole

  • Molecular FormulaC16H22N2O
  • Average mass258.359 Da
  • Monoisotopic mass258.173218 Da
  • ChemSpider ID8643121

More details:

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

1H-Indole, 5-methoxy-3-[2-(1-piperidinyl)ethyl]- [ACD/Index Name]
5-Methoxy-3-[2-(1-piperidinyl)ethyl]-1H-indol [German] [ACD/IUPAC Name]
5-Methoxy-3-[2-(1-piperidinyl)ethyl]-1H-indole [ACD/IUPAC Name]
5-Méthoxy-3-[2-(1-pipéridinyl)éthyl]-1H-indole [French] [ACD/IUPAC Name]
5-Methoxy-3-(2-piperidin-1-yl-ethyl)-1H-indole
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL292921/

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

Density: 1.1±0.1 g/cm3
Boiling Point: 421.5±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 67.6±3.0 kJ/mol
Flash Point: 208.7±24.6 °C
Index of Refraction: 1.599
Molar Refractivity: 79.4±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.11
ACD/LogD (pH 5.5): 0.07
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.08
ACD/LogD (pH 7.4): 1.16
ACD/BCF (pH 7.4): 1.54
ACD/KOC (pH 7.4): 13.29
Polar Surface Area: 28 Å2
Polarizability: 31.5±0.5 10-24cm3
Surface Tension: 46.3±3.0 dyne/cm
Molar Volume: 232.2±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):  396.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  146.52  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.99E-007  (Modified Grain method)
    Subcooled liquid VP: 1.02E-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):  278.3
       log Kow used: 3.39 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  62.732 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.93E-011  atm-m3/mole
   Group Method:   2.28E-010  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  7.317E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.38  (KowWin est)
  Log Kaw used:  -8.794  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.174
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6059
   Biowin2 (Non-Linear Model)     :   0.4856
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2404  (months      )
   Biowin4 (Primary Survey Model) :   3.1956  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1795
   Biowin6 (MITI Non-Linear Model):   0.0785
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2179
 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):  0.00136 Pa (1.02E-005 mm Hg)
  Log Koa (Koawin est  ): 12.174
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00221 
       Octanol/air (Koa) model:  0.366 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0738 
       Mackay model           :  0.15 
       Octanol/air (Koa) model:  0.967 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 304.2697 E-12 cm3/molecule-sec
      Half-Life =     0.035 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.310 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.112 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.864E+004
      Log Koc:  4.587 

 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 = 1.906 (BCF = 80.62)
       log Kow used: 3.39 (estimated)

 Volatilization from Water:
    Henry LC:  2.28E-010 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 4.128E+006  hours   (1.72E+005 days)
    Half-Life from Model Lake : 4.503E+007  hours   (1.876E+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       0.00116         0.844        1000       
   Water     9.69            1.44e+003    1000       
   Soil      89.7            2.88e+003    1000       
   Sediment  0.616           1.3e+004     0          
     Persistence Time: 2.71e+003 hr

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