ChemSpider 2D Image | 3-({2-[5-(Benzyloxy)-2-methyl-1H-indol-3-yl]ethyl}amino)-2-butyryl-5,5-dimethyl-2-cyclohexen-1-one | C30H36N2O3

3-({2-[5-(Benzyloxy)-2-methyl-1H-indol-3-yl]ethyl}amino)-2-butyryl-5,5-dimethyl-2-cyclohexen-1-one

  • Molecular FormulaC30H36N2O3
  • Average mass472.618 Da
  • Monoisotopic mass472.272583 Da
  • ChemSpider ID3250857

More details:

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

2-Cyclohexen-1-one, 5,5-dimethyl-3-[[2-[2-methyl-5-(phenylmethoxy)-1H-indol-3-yl]ethyl]amino]-2-(1-oxobutyl)- [ACD/Index Name]
3-({2-[5-(Benzyloxy)-2-methyl-1H-indol-3-yl]ethyl}amino)-2-butyryl-5,5-dimethyl-2-cyclohexen-1-on [German] [ACD/IUPAC Name]
3-({2-[5-(Benzyloxy)-2-methyl-1H-indol-3-yl]ethyl}amino)-2-butyryl-5,5-dimethyl-2-cyclohexen-1-one [ACD/IUPAC Name]
3-({2-[5-(Benzyloxy)-2-méthyl-1H-indol-3-yl]éthyl}amino)-2-butyryl-5,5-diméthyl-2-cyclohexén-1-one [French] [ACD/IUPAC Name]
3-({2-[5-(Benzyloxy)-2-methyl-1H-indol-3-yl]ethyl}amino)-2-butyryl-5,5-dimethylcyclohex-2-en-1-one
2-butanoyl-5,5-dimethyl-3-({2-[2-methyl-5-(phenylmethoxy)indol-3-yl]ethyl}amino)cyclohex-2-en-1-one
3-({2-[5-(benzyloxy)-2-methyl-1H-indol-3-yl]ethyl}amino)-2-butanoyl-5,5-dimethylcyclohex-2-en-1-one
3-[2-(5-Benzyloxy-2-methyl-1H-indol-3-yl)-ethylamino]-2-butyryl-5,5-dimethyl-cyclohex-2-enone

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

A3143/0132889 [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: 677.4±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 99.4±3.0 kJ/mol
Flash Point: 363.5±31.5 °C
Index of Refraction: 1.609
Molar Refractivity: 140.1±0.4 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 5.99
ACD/LogD (pH 5.5): 5.75
ACD/BCF (pH 5.5): 13093.72
ACD/KOC (pH 5.5): 28970.03
ACD/LogD (pH 7.4): 5.84
ACD/BCF (pH 7.4): 16197.76
ACD/KOC (pH 7.4): 35837.76
Polar Surface Area: 71 Å2
Polarizability: 55.5±0.5 10-24cm3
Surface Tension: 52.3±5.0 dyne/cm
Molar Volume: 404.3±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) =  5.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  626.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  271.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.82E-014  (Modified Grain method)
    Subcooled liquid VP: 1.46E-011 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):  0.09842
       log Kow used: 5.91 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.001379 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 :   1.38E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.782E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.91  (KowWin est)
  Log Kaw used:  -16.249  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.159
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8754
   Biowin2 (Non-Linear Model)     :   0.4949
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7363  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9562  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0224
   Biowin6 (MITI Non-Linear Model):   0.0056
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3736
 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):  1.95E-009 Pa (1.46E-011 mm Hg)
  Log Koa (Koawin est  ): 22.159
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.54E+003 
       Octanol/air (Koa) model:  3.54E+009 
   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 = 345.9878 E-12 cm3/molecule-sec
      Half-Life =     0.031 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    22.258 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    :  1.423E+006
      Log Koc:  6.153 

 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 = 3.848 (BCF = 7055)
       log Kow used: 5.91 (estimated)

 Volatilization from Water:
    Henry LC:  1.38E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.223E+014  hours   (3.843E+013 days)
    Half-Life from Model Lake : 1.006E+016  hours   (4.192E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              91.73  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    90.96  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       1.72e-007       0.72         1000       
   Water     1.31            4.32e+003    1000       
   Soil      62.1            8.64e+003    1000       
   Sediment  36.5            3.89e+004    0          
     Persistence Time: 1.27e+004 hr

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