ChemSpider 2D Image | 2-(4-Benzyl-1-piperidinyl)-1-(5-methoxy-1,2-dimethyl-1H-indol-3-yl)ethanol | C25H32N2O2

2-(4-Benzyl-1-piperidinyl)-1-(5-methoxy-1,2-dimethyl-1H-indol-3-yl)ethanol

  • Molecular FormulaC25H32N2O2
  • Average mass392.534 Da
  • Monoisotopic mass392.246368 Da
  • ChemSpider ID2936378

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

1H-Indole-3-methanol, 5-methoxy-1,2-dimethyl-α-[[4-(phenylmethyl)-1-piperidinyl]methyl]- [ACD/Index Name]
2-(4-Benzyl-1-piperidinyl)-1-(5-methoxy-1,2-dimethyl-1H-indol-3-yl)ethanol [German] [ACD/IUPAC Name]
2-(4-Benzyl-1-piperidinyl)-1-(5-methoxy-1,2-dimethyl-1H-indol-3-yl)ethanol [ACD/IUPAC Name]
2-(4-Benzyl-1-pipéridinyl)-1-(5-méthoxy-1,2-diméthyl-1H-indol-3-yl)éthanol [French] [ACD/IUPAC Name]
2-(4-benzylpiperidin-1-yl)-1-(5-methoxy-1,2-dimethyl-1H-indol-3-yl)ethanol
2-(4-Benzyl-piperidin-1-yl)-1-(5-methoxy-1,2-dimethyl-1H-indol-3-yl)-ethanol
(1S)-2-(4-benzylpiperidin-1-yl)-1-(5-methoxy-1,2-dimethylindol-3-yl)ethanol
2-(4-benzylpiperidin-1-yl)-1-(5-methoxy-1,2-dimethylindol-3-yl)ethanol
374917-04-1 [RN]
AC1MVAKG
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MLS000555943 [DBID]
SMR000147460 [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: 574.7±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 90.6±3.0 kJ/mol
    Flash Point: 301.4±28.7 °C
    Index of Refraction: 1.598
    Molar Refractivity: 117.2±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 5.33
    ACD/LogD (pH 5.5): 2.03
    ACD/BCF (pH 5.5): 4.38
    ACD/KOC (pH 5.5): 15.97
    ACD/LogD (pH 7.4): 3.61
    ACD/BCF (pH 7.4): 163.59
    ACD/KOC (pH 7.4): 596.52
    Polar Surface Area: 38 Å2
    Polarizability: 46.4±0.5 10-24cm3
    Surface Tension: 41.3±7.0 dyne/cm
    Molar Volume: 343.5±7.0 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) =  5.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  523.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  223.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.69E-013  (Modified Grain method)
    Subcooled liquid VP: 3.59E-011 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):  0.8111
       log Kow used: 5.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.4778 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.62E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.713E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.42  (KowWin est)
  Log Kaw used:  -12.830  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.250
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8835
   Biowin2 (Non-Linear Model)     :   0.8222
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0511  (months      )
   Biowin4 (Primary Survey Model) :   3.0678  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0008
   Biowin6 (MITI Non-Linear Model):   0.0097
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5075
 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):  4.79E-009 Pa (3.59E-011 mm Hg)
  Log Koa (Koawin est  ): 18.250
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  627 
       Octanol/air (Koa) model:  4.37E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 320.0754 E-12 cm3/molecule-sec
      Half-Life =     0.033 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.060 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.68E+005
      Log Koc:  5.566 

 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 = 2.826 (BCF = 669.2)
       log Kow used: 5.42 (estimated)

 Volatilization from Water:
    Henry LC:  3.62E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.204E+011  hours   (1.335E+010 days)
    Half-Life from Model Lake : 3.496E+012  hours   (1.457E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              87.19  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    86.45  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       0.00042         0.802        1000       
   Water     4.43            1.44e+003    1000       
   Soil      63              2.88e+003    1000       
   Sediment  32.5            1.3e+004     0          
     Persistence Time: 4.08e+003 hr

    Click to predict properties on the Chemicalize site


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