ChemSpider 2D Image | 3-{[2-(2,5-Dimethyl-1H-indol-3-yl)ethyl]amino}-5-phenyl-2-propionyl-2-cyclohexen-1-one | C27H30N2O2

3-{[2-(2,5-Dimethyl-1H-indol-3-yl)ethyl]amino}-5-phenyl-2-propionyl-2-cyclohexen-1-one

  • Molecular FormulaC27H30N2O2
  • Average mass414.539 Da
  • Monoisotopic mass414.230713 Da
  • ChemSpider ID3193685

More details:

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

2-Cyclohexen-1-one, 3-[[2-(2,5-dimethyl-1H-indol-3-yl)ethyl]amino]-2-(1-oxopropyl)-5-phenyl- [ACD/Index Name]
3-{[2-(2,5-Dimethyl-1H-indol-3-yl)ethyl]amino}-5-phenyl-2-propionyl-2-cyclohexen-1-on [German] [ACD/IUPAC Name]
3-{[2-(2,5-Dimethyl-1H-indol-3-yl)ethyl]amino}-5-phenyl-2-propionyl-2-cyclohexen-1-one [ACD/IUPAC Name]
3-{[2-(2,5-Diméthyl-1H-indol-3-yl)éthyl]amino}-5-phényl-2-propionyl-2-cyclohexén-1-one [French] [ACD/IUPAC Name]
3-{[2-(2,5-Dimethyl-1H-indol-3-yl)ethyl]amino}-5-phenyl-2-propionylcyclohex-2-en-1-one
3-[2-(2,5-dimethyl-1H-indol-3-yl)ethylamino]-5-phenyl-2-propionyl-cyclohex-2-en-1-one
3-[2-(2,5-Dimethyl-1H-indol-3-yl)-ethylamino]-5-phenyl-2-propionyl-cyclohex-2-enone
3-{[2-(2,5-dimethyl-1H-indol-3-yl)ethyl]amino}-5-phenyl-2-propanoylcyclohex-2-en-1-one
3-{[2-(2,5-dimethylindol-3-yl)ethyl]amino}-5-phenyl-2-propanoylcyclohex-2-en-1-one

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

A3140/0132791 [DBID]
MLS000586742 [DBID]
SMR000208673 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 643.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 94.9±3.0 kJ/mol
Flash Point: 342.9±31.5 °C
Index of Refraction: 1.629
Molar Refractivity: 124.4±0.4 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 5.09
ACD/LogD (pH 5.5): 5.14
ACD/BCF (pH 5.5): 4556.56
ACD/KOC (pH 5.5): 13829.84
ACD/LogD (pH 7.4): 5.21
ACD/BCF (pH 7.4): 5330.39
ACD/KOC (pH 7.4): 16178.51
Polar Surface Area: 62 Å2
Polarizability: 49.3±0.5 10-24cm3
Surface Tension: 53.7±5.0 dyne/cm
Molar Volume: 350.2±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) =  4.94

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  586.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  252.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.62E-013  (Modified Grain method)
    Subcooled liquid VP: 1.7E-010 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):  1.537
       log Kow used: 4.94 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.02132 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 :   1.10E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.994E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.94  (KowWin est)
  Log Kaw used:  -15.347  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.287
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0644
   Biowin2 (Non-Linear Model)     :   0.8074
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9852  (months      )
   Biowin4 (Primary Survey Model) :   2.9792  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0305
   Biowin6 (MITI Non-Linear Model):   0.0067
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5300
 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):  2.27E-008 Pa (1.7E-010 mm Hg)
  Log Koa (Koawin est  ): 20.287
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  132 
       Octanol/air (Koa) model:  4.75E+007 
   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 = 345.7383 E-12 cm3/molecule-sec
      Half-Life =     0.031 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    22.274 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): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.938E+005
      Log Koc:  5.841 

 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 = 3.102 (BCF = 1265)
       log Kow used: 4.94 (estimated)

 Volatilization from Water:
    Henry LC:  1.1E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.084E+014  hours   (4.515E+012 days)
    Half-Life from Model Lake : 1.182E+015  hours   (4.926E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              75.71  percent
    Total biodegradation:        0.66  percent
    Total sludge adsorption:    75.05  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       3.91e-007       0.72         1000       
   Water     6.38            1.44e+003    1000       
   Soil      76.5            2.88e+003    1000       
   Sediment  17.1            1.3e+004     0          
     Persistence Time: 3.43e+003 hr

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