ChemSpider 2D Image | {2-Methyl-1-[2-(1-piperidinyl)ethyl]-1H-indol-3-yl}(1-naphthyl)methanone | C27H28N2O

{2-Methyl-1-[2-(1-piperidinyl)ethyl]-1H-indol-3-yl}(1-naphthyl)methanone

  • Molecular FormulaC27H28N2O
  • Average mass396.524 Da
  • Monoisotopic mass396.220154 Da
  • ChemSpider ID8583893

More details:

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

{2-Methyl-1-[2-(1-piperidinyl)ethyl]-1H-indol-3-yl}(1-naphthyl)methanon [German] [ACD/IUPAC Name]
{2-Methyl-1-[2-(1-piperidinyl)ethyl]-1H-indol-3-yl}(1-naphthyl)methanone [ACD/IUPAC Name]
{2-Méthyl-1-[2-(1-pipéridinyl)éthyl]-1H-indol-3-yl}(1-naphtyl)méthanone [French] [ACD/IUPAC Name]
{2-methyl-1-[2-(piperidin-1-yl)ethyl]-1H-indol-3-yl}(naphthalen-1-yl)methanone
Methanone, [2-methyl-1-[2-(1-piperidinyl)ethyl]-1H-indol-3-yl]-1-naphthalenyl- [ACD/Index Name]
[2-Methyl-1-(2-piperidin-1-yl-ethyl)-1H-indol-3-yl]-naphthalen-1-yl-methanone
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL311645/

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

Density: 1.2±0.1 g/cm3
Boiling Point: 581.1±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 86.9±3.0 kJ/mol
Flash Point: 305.2±27.3 °C
Index of Refraction: 1.636
Molar Refractivity: 122.8±0.5 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 6.45
ACD/LogD (pH 5.5): 2.69
ACD/BCF (pH 5.5): 12.50
ACD/KOC (pH 5.5): 29.85
ACD/LogD (pH 7.4): 3.93
ACD/BCF (pH 7.4): 215.46
ACD/KOC (pH 7.4): 514.44
Polar Surface Area: 25 Å2
Polarizability: 48.7±0.5 10-24cm3
Surface Tension: 45.5±7.0 dyne/cm
Molar Volume: 342.4±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) =  6.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  552.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  237.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.53E-012  (Modified Grain method)
    Subcooled liquid VP: 1.27E-009 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):  0.006643
       log Kow used: 6.54 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.075876 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.98E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.129E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.54  (KowWin est)
  Log Kaw used:  -10.691  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.231
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4150
   Biowin2 (Non-Linear Model)     :   0.0088
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9707  (months      )
   Biowin4 (Primary Survey Model) :   2.8969  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1053
   Biowin6 (MITI Non-Linear Model):   0.0052
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.6003
 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):  1.69E-007 Pa (1.27E-009 mm Hg)
  Log Koa (Koawin est  ): 17.231
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  17.7 
       Octanol/air (Koa) model:  4.18E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 294.0361 E-12 cm3/molecule-sec
      Half-Life =     0.036 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.191 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.903E+006
      Log Koc:  6.839 

 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 = 3.494 (BCF = 3119)
       log Kow used: 6.54 (estimated)

 Volatilization from Water:
    Henry LC:  4.98E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.341E+009  hours   (9.755E+007 days)
    Half-Life from Model Lake : 2.554E+010  hours   (1.064E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              93.49  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.71  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       0.00112         0.873        1000       
   Water     1.6             1.44e+003    1000       
   Soil      43.3            2.88e+003    1000       
   Sediment  55.1            1.3e+004     0          
     Persistence Time: 5.64e+003 hr

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