ChemSpider 2D Image | 3-Cyclopentyl-N-[2-(1H-indol-3-yl)ethyl]propanamide | C18H24N2O

3-Cyclopentyl-N-[2-(1H-indol-3-yl)ethyl]propanamide

  • Molecular FormulaC18H24N2O
  • Average mass284.396 Da
  • Monoisotopic mass284.188873 Da
  • ChemSpider ID914623

More details:






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

3-Cyclopentyl-N-[2-(1H-indol-3-yl)ethyl]propanamid [German] [ACD/IUPAC Name]
3-Cyclopentyl-N-[2-(1H-indol-3-yl)ethyl]propanamide [ACD/IUPAC Name]
3-Cyclopentyl-N-[2-(1H-indol-3-yl)éthyl]propanamide [French] [ACD/IUPAC Name]
Cyclopentanepropanamide, N-[2-(1H-indol-3-yl)ethyl]- [ACD/Index Name]
3-Cyclopentyl-N-[2-(1H-indol-3-yl)-ethyl]-propionamide
442651-29-8 [RN]
AC1LLRA1
AGN-PC-0K045L
AKOS000553965
MCULE-5383078034
More...

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

BAS 04057004 [DBID]
EU-0080093 [DBID]
ZINC00779519 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 544.3±33.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 82.3±3.0 kJ/mol
Flash Point: 283.0±25.4 °C
Index of Refraction: 1.596
Molar Refractivity: 86.7±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.61
ACD/LogD (pH 5.5): 3.99
ACD/BCF (pH 5.5): 639.46
ACD/KOC (pH 5.5): 3548.17
ACD/LogD (pH 7.4): 3.99
ACD/BCF (pH 7.4): 639.46
ACD/KOC (pH 7.4): 3548.17
Polar Surface Area: 45 Å2
Polarizability: 34.4±0.5 10-24cm3
Surface Tension: 48.4±3.0 dyne/cm
Molar Volume: 254.9±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) =  4.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  485.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  205.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.67E-010  (Modified Grain method)
    Subcooled liquid VP: 6.31E-008 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):  3.06
       log Kow used: 4.33 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.6622 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-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.380E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.33  (KowWin est)
  Log Kaw used:  -10.371  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.701
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8770
   Biowin2 (Non-Linear Model)     :   0.9037
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4416  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5743  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2177
   Biowin6 (MITI Non-Linear Model):   0.0982
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6934
 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):  8.41E-006 Pa (6.31E-008 mm Hg)
  Log Koa (Koawin est  ): 14.701
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.357 
       Octanol/air (Koa) model:  123 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.928 
       Mackay model           :  0.966 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 222.6288 E-12 cm3/molecule-sec
      Half-Life =     0.048 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.577 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.947 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.509E+005
      Log Koc:  5.179 

 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 = 2.630 (BCF = 427)
       log Kow used: 4.33 (estimated)

 Volatilization from Water:
    Henry LC:  1.04E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.494E+008  hours   (3.956E+007 days)
    Half-Life from Model Lake : 1.036E+010  hours   (4.315E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              46.89  percent
    Total biodegradation:        0.45  percent
    Total sludge adsorption:    46.44  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       0.000146        1.15         1000       
   Water     10.4            900          1000       
   Soil      84.3            1.8e+003     1000       
   Sediment  5.29            8.1e+003     0          
     Persistence Time: 1.94e+003 hr




                    

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