ChemSpider 2D Image | 1-(2-Methyl-1H-indol-3-yl)-2-(4-methyl-1-piperidinyl)ethanone | C17H22N2O

1-(2-Methyl-1H-indol-3-yl)-2-(4-methyl-1-piperidinyl)ethanone

  • Molecular FormulaC17H22N2O
  • Average mass270.369 Da
  • Monoisotopic mass270.173218 Da
  • ChemSpider ID802904

More details:






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

1-(2-Methyl-1H-indol-3-yl)-2-(4-methyl-1-piperidinyl)ethanon [German] [ACD/IUPAC Name]
1-(2-Methyl-1H-indol-3-yl)-2-(4-methyl-1-piperidinyl)ethanone [ACD/IUPAC Name]
1-(2-Méthyl-1H-indol-3-yl)-2-(4-méthyl-1-pipéridinyl)éthanone [French] [ACD/IUPAC Name]
1-(2-methyl-1H-indol-3-yl)-2-(4-methylpiperidin-1-yl)ethanone
1-(2-Methyl-1H-indol-3-yl)-2-(4-methyl-piperidin-1-yl)-ethanone
Ethanone, 1-(2-methyl-1H-indol-3-yl)-2-(4-methyl-1-piperidinyl)- [ACD/Index Name]
1-(2-methylindol-3-yl)-2-(4-methylpiperidyl)ethan-1-one
1-Ethanone, 1-(2-methyl-1H-indol-3-yl)-2-(4-methyl-1-piperidinyl)-
375354-81-7 [RN]
AC1LJA43
More...

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

A4022/0171571 [DBID]
MLS000555935 [DBID]
SMR000147452 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 446.3±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 70.4±3.0 kJ/mol
Flash Point: 223.7±25.9 °C
Index of Refraction: 1.596
Molar Refractivity: 82.7±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.15
ACD/LogD (pH 5.5): 1.97
ACD/BCF (pH 5.5): 6.97
ACD/KOC (pH 5.5): 44.29
ACD/LogD (pH 7.4): 3.48
ACD/BCF (pH 7.4): 228.30
ACD/KOC (pH 7.4): 1451.34
Polar Surface Area: 36 Å2
Polarizability: 32.8±0.5 10-24cm3
Surface Tension: 44.6±3.0 dyne/cm
Molar Volume: 243.2±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) =  4.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  415.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  162.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.38E-007  (Modified Grain method)
    Subcooled liquid VP: 3.56E-006 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):  67.13
       log Kow used: 4.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  434.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.41E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.313E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.03  (KowWin est)
  Log Kaw used:  -9.006  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.036
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4751
   Biowin2 (Non-Linear Model)     :   0.0507
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2495  (months      )
   Biowin4 (Primary Survey Model) :   3.0789  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1562
   Biowin6 (MITI Non-Linear Model):   0.0380
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8783
 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):  0.000475 Pa (3.56E-006 mm Hg)
  Log Koa (Koawin est  ): 13.036
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00632 
       Octanol/air (Koa) model:  2.67 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.186 
       Mackay model           :  0.336 
       Octanol/air (Koa) model:  0.995 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 270.7168 E-12 cm3/molecule-sec
      Half-Life =     0.040 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    28.447 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.261 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.359E+004
      Log Koc:  4.133 

 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 = 1.562 (BCF = 36.5)
       log Kow used: 4.03 (estimated)

 Volatilization from Water:
    Henry LC:  2.41E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.995E+007  hours   (1.664E+006 days)
    Half-Life from Model Lake : 4.358E+008  hours   (1.816E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              31.45  percent
    Total biodegradation:        0.33  percent
    Total sludge adsorption:    31.12  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       0.000143        0.948        1000       
   Water     8.48            1.44e+003    1000       
   Soil      88.8            2.88e+003    1000       
   Sediment  2.74            1.3e+004     0          
     Persistence Time: 2.92e+003 hr




                    

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