ChemSpider 2D Image | 3-[2-(1-PIPERIDINYL)ETHYL]INDOLE | C15H20N2

3-[2-(1-PIPERIDINYL)ETHYL]INDOLE

  • Molecular FormulaC15H20N2
  • Average mass228.333 Da
  • Monoisotopic mass228.162643 Da
  • ChemSpider ID30961

More details:






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

1H-Indole, 3-[2-(1-piperidinyl)ethyl]- [ACD/Index Name]
26628-87-5 [RN]
3-(2-(Piperidin-1-yl)ethyl)-1H-indole
3-(2-Piperidin-1-yl-ethyl)-1H-indole
3-[2-(1-Piperidinyl)ethyl]-1H-indol [German] [ACD/IUPAC Name]
3-[2-(1-Piperidinyl)ethyl]-1H-indole [ACD/IUPAC Name]
3-[2-(1-Pipéridinyl)éthyl]-1H-indole [French] [ACD/IUPAC Name]
3-[2-(1-PIPERIDINYL)ETHYL]INDOLE
3-[2-(Piperidin-1-yl)ethyl]-1H-indole
3-(2-piperidin-1-ylethyl)-1H-indole
More...

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

BRN 0178668 [DBID]
NSC 374698 [DBID]
NSC374698 [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: 386.4±17.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 63.5±3.0 kJ/mol
Flash Point: 187.5±20.9 °C
Index of Refraction: 1.615
Molar Refractivity: 72.7±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.20
ACD/LogD (pH 5.5): 0.02
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.94
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 8.22
Polar Surface Area: 19 Å2
Polarizability: 28.8±0.5 10-24cm3
Surface Tension: 47.7±3.0 dyne/cm
Molar Volume: 208.2±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) =  3.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  372.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  131.86  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.24E-006  (Modified Grain method)
    Subcooled liquid VP: 3.81E-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):  477.1
       log Kow used: 3.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  117.82 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.64E-010  atm-m3/mole
   Group Method:   2.81E-010  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.040E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.30  (KowWin est)
  Log Kaw used:  -7.566  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.866
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4882
   Biowin2 (Non-Linear Model)     :   0.1324
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3649  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1618  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0814
   Biowin6 (MITI Non-Linear Model):   0.0564
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4118
 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):  0.00508 Pa (3.81E-005 mm Hg)
  Log Koa (Koawin est  ): 10.866
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000591 
       Octanol/air (Koa) model:  0.018 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0209 
       Mackay model           :  0.0451 
       Octanol/air (Koa) model:  0.591 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 303.4400 E-12 cm3/molecule-sec
      Half-Life =     0.035 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.379 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.033 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.428E+004
      Log Koc:  4.735 

 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 = 1.844 (BCF = 69.85)
       log Kow used: 3.30 (estimated)

 Volatilization from Water:
    Henry LC:  2.81E-010 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 3.148E+006  hours   (1.312E+005 days)
    Half-Life from Model Lake : 3.435E+007  hours   (1.431E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               9.22  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     9.07  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       0.00204         0.846        1000       
   Water     12.3            900          1000       
   Soil      87.1            1.8e+003     1000       
   Sediment  0.558           8.1e+003     0          
     Persistence Time: 1.75e+003 hr




                    

Click to predict properties on the Chemicalize site






Advertisement