ChemSpider 2D Image | Cyclohex-2-enone, 3-[2-(5-methoxy-2-methyl-1H-indol-3-yl)ethylamino]-2-pentanoyl- | C23H30N2O3

Cyclohex-2-enone, 3-[2-(5-methoxy-2-methyl-1H-indol-3-yl)ethylamino]-2-pentanoyl-

  • Molecular FormulaC23H30N2O3
  • Average mass382.496 Da
  • Monoisotopic mass382.225647 Da
  • ChemSpider ID4168830

More details:

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

2-Cyclohexen-1-one, 3-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)ethyl]amino]-2-(1-oxopentyl)- [ACD/Index Name]
3-{[2-(5-Methoxy-2-methyl-1H-indol-3-yl)ethyl]amino}-2-pentanoyl-2-cyclohexen-1-on [German] [ACD/IUPAC Name]
3-{[2-(5-Methoxy-2-methyl-1H-indol-3-yl)ethyl]amino}-2-pentanoyl-2-cyclohexen-1-one [ACD/IUPAC Name]
3-{[2-(5-Méthoxy-2-méthyl-1H-indol-3-yl)éthyl]amino}-2-pentanoyl-2-cyclohexén-1-one [French] [ACD/IUPAC Name]
Cyclohex-2-enone, 3-[2-(5-methoxy-2-methyl-1H-indol-3-yl)ethylamino]-2-pentanoyl-

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

A3132/0132410 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 610.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 90.6±3.0 kJ/mol
Flash Point: 322.8±31.5 °C
Index of Refraction: 1.587
Molar Refractivity: 110.7±0.4 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 3.83
ACD/LogD (pH 5.5): 4.11
ACD/BCF (pH 5.5): 742.99
ACD/KOC (pH 5.5): 3723.20
ACD/LogD (pH 7.4): 4.20
ACD/BCF (pH 7.4): 912.57
ACD/KOC (pH 7.4): 4572.96
Polar Surface Area: 71 Å2
Polarizability: 43.9±0.5 10-24cm3
Surface Tension: 50.3±5.0 dyne/cm
Molar Volume: 329.3±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) =  3.82

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  540.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  231.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.53E-011  (Modified Grain method)
    Subcooled liquid VP: 2.55E-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):  21.89
       log Kow used: 3.82 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.6835 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Vinyl/Allyl Ketones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.29E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.518E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.82  (KowWin est)
  Log Kaw used:  -15.278  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.098
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0826
   Biowin2 (Non-Linear Model)     :   0.9538
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4239  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5038  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3063
   Biowin6 (MITI Non-Linear Model):   0.0572
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1052
 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):  3.4E-007 Pa (2.55E-009 mm Hg)
  Log Koa (Koawin est  ): 19.098
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.82 
       Octanol/air (Koa) model:  3.08E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 342.4074 E-12 cm3/molecule-sec
      Half-Life =     0.031 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    22.491 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 Hrs
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.746E+004
      Log Koc:  4.439 

 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 = 2.241 (BCF = 174.1)
       log Kow used: 3.82 (estimated)

 Volatilization from Water:
    Henry LC:  1.29E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.877E+013  hours   (3.699E+012 days)
    Half-Life from Model Lake : 9.684E+014  hours   (4.035E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              22.57  percent
    Total biodegradation:        0.26  percent
    Total sludge adsorption:    22.31  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       5.03e-008       0.727        1000       
   Water     11.2            900          1000       
   Soil      87.1            1.8e+003     1000       
   Sediment  1.73            8.1e+003     0          
     Persistence Time: 1.87e+003 hr


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