ChemSpider 2D Image | N-Cyclooctyl-1-[2-(5-methyl-1H-indol-3-yl)ethyl]-5-oxo-3-pyrrolidinecarboxamide | C24H33N3O2

N-Cyclooctyl-1-[2-(5-methyl-1H-indol-3-yl)ethyl]-5-oxo-3-pyrrolidinecarboxamide

  • Molecular FormulaC24H33N3O2
  • Average mass395.538 Da
  • Monoisotopic mass395.257263 Da
  • ChemSpider ID17535919

More details:






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

3-Pyrrolidinecarboxamide, N-cyclooctyl-1-[2-(5-methyl-1H-indol-3-yl)ethyl]-5-oxo- [ACD/Index Name]
N-Cyclooctyl-1-[2-(5-methyl-1H-indol-3-yl)ethyl]-5-oxo-3-pyrrolidincarboxamid [German] [ACD/IUPAC Name]
N-Cyclooctyl-1-[2-(5-methyl-1H-indol-3-yl)ethyl]-5-oxo-3-pyrrolidinecarboxamide [ACD/IUPAC Name]
N-Cyclooctyl-1-[2-(5-méthyl-1H-indol-3-yl)éthyl]-5-oxo-3-pyrrolidinecarboxamide [French] [ACD/IUPAC Name]
1-[2-(5-Methyl-1H-indol-3-yl)-ethyl]-5-oxo-pyrrolidine-3-carboxylic acid cyclooctylamide
931372-55-3 [RN]
MFCD09271616
N-cyclooctyl{1-[2-(5-methylindol-3-yl)ethyl]-5-oxopyrrolidin-3-yl}carboxamide
N-cyclooctyl-1-[2-(5-methyl-1H-indol-3-yl)ethyl]-5-oxopyrrolidine-3-carboxamide

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

Density: 1.2±0.1 g/cm3
Boiling Point: 688.4±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 100.9±3.0 kJ/mol
Flash Point: 370.2±31.5 °C
Index of Refraction: 1.608
Molar Refractivity: 116.0±0.4 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.94
ACD/LogD (pH 5.5): 4.32
ACD/BCF (pH 5.5): 1138.33
ACD/KOC (pH 5.5): 5361.36
ACD/LogD (pH 7.4): 4.32
ACD/BCF (pH 7.4): 1138.33
ACD/KOC (pH 7.4): 5361.36
Polar Surface Area: 65 Å2
Polarizability: 46.0±0.5 10-24cm3
Surface Tension: 54.4±5.0 dyne/cm
Molar Volume: 335.5±5.0 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) =  4.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  634.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  275.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.64E-014  (Modified Grain method)
    Subcooled liquid VP: 9.4E-012 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):  0.6275
       log Kow used: 4.35 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11.339 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.04E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.360E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.35  (KowWin est)
  Log Kaw used:  -13.371  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.721
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0889
   Biowin2 (Non-Linear Model)     :   0.9807
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0669  (months      )
   Biowin4 (Primary Survey Model) :   3.5509  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0591
   Biowin6 (MITI Non-Linear Model):   0.0154
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.1502
 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):  1.25E-009 Pa (9.4E-012 mm Hg)
  Log Koa (Koawin est  ): 17.721
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.39E+003 
       Octanol/air (Koa) model:  1.29E+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 = 264.1935 E-12 cm3/molecule-sec
      Half-Life =     0.040 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.150 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    :  2.669E+005
      Log Koc:  5.426 

 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 = 2.651 (BCF = 447.2)
       log Kow used: 4.35 (estimated)

 Volatilization from Water:
    Henry LC:  1.04E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.12E+012  hours   (4.665E+010 days)
    Half-Life from Model Lake : 1.221E+013  hours   (5.089E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              47.97  percent
    Total biodegradation:        0.46  percent
    Total sludge adsorption:    47.51  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       0.000832        0.972        1000       
   Water     8.12            1.44e+003    1000       
   Soil      86.2            2.88e+003    1000       
   Sediment  5.64            1.3e+004     0          
     Persistence Time: 2.96e+003 hr




                    

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