ChemSpider 2D Image | 2-[1-(4-Chlorobenzoyl)-5-methoxy-2-methyl-1H-indol-3-yl]-N-[2-(1-cyclohexen-1-yl)ethyl]acetamide | C27H29ClN2O3

2-[1-(4-Chlorobenzoyl)-5-methoxy-2-methyl-1H-indol-3-yl]-N-[2-(1-cyclohexen-1-yl)ethyl]acetamide

  • Molecular FormulaC27H29ClN2O3
  • Average mass464.984 Da
  • Monoisotopic mass464.186676 Da
  • ChemSpider ID917183

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

1H-Indole-3-acetamide, 1-(4-chlorobenzoyl)-N-[2-(1-cyclohexen-1-yl)ethyl]-5-methoxy-2-methyl- [ACD/Index Name]
2-[1-(4-Chlorbenzoyl)-5-methoxy-2-methyl-1H-indol-3-yl]-N-[2-(1-cyclohexen-1-yl)ethyl]acetamid [German] [ACD/IUPAC Name]
2-[1-(4-Chlorobenzoyl)-5-methoxy-2-methyl-1H-indol-3-yl]-N-[2-(1-cyclohexen-1-yl)ethyl]acetamide [ACD/IUPAC Name]
2-[1-(4-Chlorobenzoyl)-5-méthoxy-2-méthyl-1H-indol-3-yl]-N-[2-(1-cyclohexén-1-yl)éthyl]acétamide [French] [ACD/IUPAC Name]
2-[1-(4-Chlorobenzoyl)-5-methoxy-2-methyl-1H-indol-3-yl]-N-[2-(cyclohex-1-en-1-yl)ethyl]acetamide
2-[1-(4-chlorobenzoyl)-5-methoxy-2-methyl-1H-indol-3-yl]-N-(2-cyclohex-1-en-1-ylethyl)acetamide
2-[1-(4-CHLOROBENZOYL)-5-METHOXY-2-METHYLINDOL-3-YL]-N-[2-(CYCLOHEX-1-EN-1-YL)ETHYL]ACETAMIDE
2-[1-(4-CHLOROBENZOYL)-5-METHOXY-2-METHYLINDOL-3-YL]-N-[2-(CYCLOHEXEN-1-YL)ETHYL]ACETAMIDE
2-{1-[(4-chlorophenyl)carbonyl]-5-methoxy-2-methyl-1H-indol-3-yl}-N-[2-(cyclohex-1-en-1-yl)ethyl]acetamide
2-{1-[(4-chlorophenyl)carbonyl]-5-methoxy-2-methylindol-3-yl}-N-(2-cyclohex-1-enylethyl)acetamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A2263/0095329 [DBID]
BAS 04849882 [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: 631.7±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 93.4±3.0 kJ/mol
    Flash Point: 335.8±31.5 °C
    Index of Refraction: 1.613
    Molar Refractivity: 131.1±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 1
    ACD/LogP: 5.06
    ACD/LogD (pH 5.5): 5.27
    ACD/BCF (pH 5.5): 5937.67
    ACD/KOC (pH 5.5): 17488.23
    ACD/LogD (pH 7.4): 5.27
    ACD/BCF (pH 7.4): 5937.67
    ACD/KOC (pH 7.4): 17488.25
    Polar Surface Area: 60 Å2
    Polarizability: 52.0±0.5 10-24cm3
    Surface Tension: 44.9±7.0 dyne/cm
    Molar Volume: 376.9±7.0 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) =  6.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  641.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  278.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.28E-015  (Modified Grain method)
    Subcooled liquid VP: 5.9E-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):  0.001319
       log Kow used: 6.98 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0040695 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.67E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.305E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.98  (KowWin est)
  Log Kaw used:  -12.719  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.699
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7952
   Biowin2 (Non-Linear Model)     :   0.6187
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7030  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1570  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1156
   Biowin6 (MITI Non-Linear Model):   0.0024
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6988
 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):  7.87E-010 Pa (5.9E-012 mm Hg)
  Log Koa (Koawin est  ): 19.699
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.81E+003 
       Octanol/air (Koa) model:  1.23E+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 = 306.2992 E-12 cm3/molecule-sec
      Half-Life =     0.035 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.142 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    43.000000 E-17 cm3/molecule-sec
      Half-Life =     0.027 Days (at 7E11 mol/cm3)
      Half-Life =     38.378 Min
   Reaction With Nitrate Radicals May Be Important!
   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    :  2.179E+006
      Log Koc:  6.338 

 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 = 4.672 (BCF = 4.699e+004)
       log Kow used: 6.98 (estimated)

 Volatilization from Water:
    Henry LC:  4.67E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.703E+011  hours   (1.126E+010 days)
    Half-Life from Model Lake : 2.949E+012  hours   (1.229E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              93.84  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.06  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       0.000724        0.363        1000       
   Water     0.745           4.32e+003    1000       
   Soil      47.8            8.64e+003    1000       
   Sediment  51.5            3.89e+004    0          
     Persistence Time: 1.24e+004 hr

    Click to predict properties on the Chemicalize site


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