ChemSpider 2D Image | N-[2-(Cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-cyclopentyl-2-(1H-indol-3-yl)acetamide | C30H37N3O3

N-[2-(Cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-cyclopentyl-2-(1H-indol-3-yl)acetamide

  • Molecular FormulaC30H37N3O3
  • Average mass487.633 Da
  • Monoisotopic mass487.283478 Da
  • ChemSpider ID2441942

More details:

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

1H-Indole-3-acetamide, N-[2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-cyclopentyl- [ACD/Index Name]
N-[2-(Cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-cyclopentyl-2-(1H-indol-3-yl)acetamid [German] [ACD/IUPAC Name]
N-[2-(Cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-cyclopentyl-2-(1H-indol-3-yl)acetamide [ACD/IUPAC Name]
N-[2-(Cyclohexylamino)-1-(4-méthoxyphényl)-2-oxoéthyl]-N-cyclopentyl-2-(1H-indol-3-yl)acétamide [French] [ACD/IUPAC Name]
N-CYCLOHEXYL-2-[N-CYCLOPENTYL-2-(1H-INDOL-3-YL)ACETAMIDO]-2-(4-METHOXYPHENYL)ACETAMIDE

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

ASN 04882439 [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: 764.7±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.6 mmHg at 25°C
Enthalpy of Vaporization: 111.4±3.0 kJ/mol
Flash Point: 416.3±32.9 °C
Index of Refraction: 1.629
Molar Refractivity: 142.4±0.4 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 5.15
ACD/LogD (pH 5.5): 4.89
ACD/BCF (pH 5.5): 3087.62
ACD/KOC (pH 5.5): 10951.34
ACD/LogD (pH 7.4): 4.89
ACD/BCF (pH 7.4): 3087.62
ACD/KOC (pH 7.4): 10951.34
Polar Surface Area: 74 Å2
Polarizability: 56.4±0.5 10-24cm3
Surface Tension: 57.5±5.0 dyne/cm
Molar Volume: 400.6±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) =  6.97

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  705.38  (Adapted Stein & Brown method)
    Melting Pt (deg C):  308.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.95E-017  (Modified Grain method)
    Subcooled liquid VP: 1.2E-013 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):  0.0009601
       log Kow used: 6.97 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.13572 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.97E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.313E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.97  (KowWin est)
  Log Kaw used:  -14.436  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.406
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1223
   Biowin2 (Non-Linear Model)     :   0.9865
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8801  (months      )
   Biowin4 (Primary Survey Model) :   3.5636  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0788
   Biowin6 (MITI Non-Linear Model):   0.0047
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.1500
 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):  1.6E-011 Pa (1.2E-013 mm Hg)
  Log Koa (Koawin est  ): 21.406
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.88E+005 
       Octanol/air (Koa) model:  6.25E+008 
   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 = 284.2907 E-12 cm3/molecule-sec
      Half-Life =     0.038 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    27.089 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  9.26E+005
      Log Koc:  5.967 

 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 = 4.666 (BCF = 4.638e+004)
       log Kow used: 6.97 (estimated)

 Volatilization from Water:
    Henry LC:  8.97E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.441E+013  hours   (6.006E+011 days)
    Half-Life from Model Lake : 1.572E+014  hours   (6.552E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              93.83  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.05  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       0.00255         0.903        1000       
   Water     1.38            1.44e+003    1000       
   Soil      39.7            2.88e+003    1000       
   Sediment  58.9            1.3e+004     0          
     Persistence Time: 5.58e+003 hr

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