ChemSpider 2D Image | 3-(2-(4-Piperidinyl)ethyl)-1H-indol-5-ol | C15H20N2O

3-(2-(4-Piperidinyl)ethyl)-1H-indol-5-ol

  • Molecular FormulaC15H20N2O
  • Average mass244.332 Da
  • Monoisotopic mass244.157562 Da
  • ChemSpider ID158791

More details:






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

1H-Indol-5-ol, 3-(2-(4-piperidinyl)ethyl)-
1H-Indol-5-ol, 3-[2-(4-piperidinyl)ethyl]- [ACD/Index Name]
3-(2-(4-Piperidinyl)ethyl)-1H-indol-5-ol
3-[2-(4-Piperidinyl)ethyl]-1H-indol-5-ol [ACD/IUPAC Name]
3-[2-(4-Piperidinyl)ethyl]-1H-indol-5-ol [German] [ACD/IUPAC Name]
3-[2-(4-Pipéridinyl)éthyl]-1H-indol-5-ol [French] [ACD/IUPAC Name]
5-Hydroxyindalpine
5-Ohip
75259-67-5 [RN]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 461.4±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.0±3.0 kJ/mol
Flash Point: 232.9±23.2 °C
Index of Refraction: 1.620
Molar Refractivity: 74.4±0.3 cm3
#H bond acceptors: 3
#H bond donors: 3
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.10
ACD/LogD (pH 5.5): -0.13
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.09
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.30
Polar Surface Area: 48 Å2
Polarizability: 29.5±0.5 10-24cm3
Surface Tension: 51.8±3.0 dyne/cm
Molar Volume: 211.6±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) =  3.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  420.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  175.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.35E-008  (Modified Grain method)
    Subcooled liquid VP: 4.92E-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):  1262
       log Kow used: 3.39 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3373.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.18E-014  atm-m3/mole
   Group Method:   9.74E-015  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.439E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.39  (KowWin est)
  Log Kaw used:  -11.767  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.157
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9555
   Biowin2 (Non-Linear Model)     :   0.8942
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6652  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5097  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2007
   Biowin6 (MITI Non-Linear Model):   0.0617
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1760
 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):  6.56E-005 Pa (4.92E-007 mm Hg)
  Log Koa (Koawin est  ): 15.157
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0457 
       Octanol/air (Koa) model:  352 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.623 
       Mackay model           :  0.785 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 293.5061 E-12 cm3/molecule-sec
      Half-Life =     0.036 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.238 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.704 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.17E+005
      Log Koc:  5.068 

 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 = 1.908 (BCF = 80.82)
       log Kow used: 3.39 (estimated)

 Volatilization from Water:
    Henry LC:  9.74E-015 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 9.396E+010  hours   (3.915E+009 days)
    Half-Life from Model Lake : 1.025E+012  hours   (4.271E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              10.76  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    10.60  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       2.29e-007       0.875        1000       
   Water     11.8            900          1000       
   Soil      87.5            1.8e+003     1000       
   Sediment  0.659           8.1e+003     0          
     Persistence Time: 1.83e+003 hr




                    

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