ChemSpider 2D Image | 1-(1-Benzyl-5-methoxy-2-methyl-1H-indol-3-yl)-2-[4-(2-methoxyphenyl)-1-piperazinyl]ethanol | C30H35N3O3

1-(1-Benzyl-5-methoxy-2-methyl-1H-indol-3-yl)-2-[4-(2-methoxyphenyl)-1-piperazinyl]ethanol

  • Molecular FormulaC30H35N3O3
  • Average mass485.617 Da
  • Monoisotopic mass485.267853 Da
  • ChemSpider ID4283734

More details:

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

1-(1-Benzyl-5-methoxy-2-methyl-1H-indol-3-yl)-2-[4-(2-methoxyphenyl)-1-piperazinyl]ethanol [ACD/IUPAC Name]
1-(1-Benzyl-5-methoxy-2-methyl-1H-indol-3-yl)-2-[4-(2-methoxyphenyl)-1-piperazinyl]ethanol [German] [ACD/IUPAC Name]
1-(1-Benzyl-5-méthoxy-2-méthyl-1H-indol-3-yl)-2-[4-(2-méthoxyphényl)-1-pipérazinyl]éthanol [French] [ACD/IUPAC Name]
1H-Indole-3-methanol, 5-methoxy-α-[[4-(2-methoxyphenyl)-1-piperazinyl]methyl]-2-methyl-1-(phenylmethyl)- [ACD/Index Name]
1-(1-benzyl-5-methoxy-2-methyl-1H-indol-3-yl)-2-[4-(2-methoxyphenyl)piperazin-1-yl]ethanol
1-(1-Benzyl-5-methoxy-2-methyl-1H-indol-3-yl)-2-[4-(2-methoxy-phenyl)-piperazin-1-yl]-ethanol
1-(1-benzyl-5-methoxy-2-methylindol-3-yl)-2-[4-(2-methoxyphenyl)piperazin-1-yl]ethanol
585553-13-5 [RN]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 694.3±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.3 mmHg at 25°C
    Enthalpy of Vaporization: 106.8±3.0 kJ/mol
    Flash Point: 373.7±31.5 °C
    Index of Refraction: 1.610
    Molar Refractivity: 143.0±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 1
    ACD/LogP: 5.55
    ACD/LogD (pH 5.5): 2.89
    ACD/BCF (pH 5.5): 36.30
    ACD/KOC (pH 5.5): 148.82
    ACD/LogD (pH 7.4): 4.37
    ACD/BCF (pH 7.4): 1087.68
    ACD/KOC (pH 7.4): 4459.62
    Polar Surface Area: 50 Å2
    Polarizability: 56.7±0.5 10-24cm3
    Surface Tension: 44.1±7.0 dyne/cm
    Molar Volume: 412.4±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) =  5.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  624.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  270.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.73E-017  (Modified Grain method)
    Subcooled liquid VP: 2.4E-014 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):  0.203
       log Kow used: 5.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.69191 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 :   1.07E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.489E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.44  (KowWin est)
  Log Kaw used:  -17.359  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.799
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7111
   Biowin2 (Non-Linear Model)     :   0.4152
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6073  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7911  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1469
   Biowin6 (MITI Non-Linear Model):   0.0020
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.7110
 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):  3.2E-012 Pa (2.4E-014 mm Hg)
  Log Koa (Koawin est  ): 22.799
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.38E+005 
       Octanol/air (Koa) model:  1.55E+010 
   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 = 462.2571 E-12 cm3/molecule-sec
      Half-Life =     0.023 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    16.660 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    :  5.882E+005
      Log Koc:  5.770 

 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 = 2.840 (BCF = 692.4)
       log Kow used: 5.44 (estimated)

 Volatilization from Water:
    Henry LC:  1.07E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.206E+016  hours   (5.024E+014 days)
    Half-Life from Model Lake : 1.315E+017  hours   (5.481E+015 days)

 Removal In Wastewater Treatment:
    Total removal:              87.48  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    86.74  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       9.41e-006       0.555        1000       
   Water     2.09            4.32e+003    1000       
   Soil      72.4            8.64e+003    1000       
   Sediment  25.6            3.89e+004    0          
     Persistence Time: 1.09e+004 hr

    Click to predict properties on the Chemicalize site


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