ChemSpider 2D Image | 2-[1-(2-Chlorobenzyl)-1H-indol-3-yl]-N-cycloheptyl-2-oxoacetamide | C24H25ClN2O2

2-[1-(2-Chlorobenzyl)-1H-indol-3-yl]-N-cycloheptyl-2-oxoacetamide

  • Molecular FormulaC24H25ClN2O2
  • Average mass408.921 Da
  • Monoisotopic mass408.160461 Da
  • ChemSpider ID4471504

More details:

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

1H-Indole-3-acetamide, 1-[(2-chlorophenyl)methyl]-N-cycloheptyl-α-oxo- [ACD/Index Name]
2-[1-(2-Chlorbenzyl)-1H-indol-3-yl]-N-cycloheptyl-2-oxoacetamid [German] [ACD/IUPAC Name]
2-[1-(2-Chlorobenzyl)-1H-indol-3-yl]-N-cycloheptyl-2-oxoacetamide [ACD/IUPAC Name]
2-[1-(2-Chlorobenzyl)-1H-indol-3-yl]-N-cycloheptyl-2-oxoacétamide [French] [ACD/IUPAC Name]
2-[1-[(2-chlorophenyl)methyl]indol-3-yl]-N-cycloheptyl-2-oxoacetamide
2-{1-[(2-chlorophenyl)methyl]-1H-indol-3-yl}-N-cycloheptyl-2-oxoacetamide
2-{1-[(2-chlorophenyl)methyl]indol-3-yl}-N-cycloheptyl-2-oxoacetamide
MFCD08142360

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

A4147/0176728 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.637
    Molar Refractivity: 116.3±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 5.89
    ACD/LogD (pH 5.5): 5.49
    ACD/BCF (pH 5.5): 8829.76
    ACD/KOC (pH 5.5): 23232.71
    ACD/LogD (pH 7.4): 5.49
    ACD/BCF (pH 7.4): 8829.29
    ACD/KOC (pH 7.4): 23231.48
    Polar Surface Area: 51 Å2
    Polarizability: 46.1±0.5 10-24cm3
    Surface Tension: 48.7±7.0 dyne/cm
    Molar Volume: 324.0±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) =  6.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  592.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  255.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.61E-013  (Modified Grain method)
    Subcooled liquid VP: 1.18E-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):  0.01531
       log Kow used: 6.14 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.12496 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.80E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.269E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.14  (KowWin est)
  Log Kaw used:  -12.397  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.537
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5806
   Biowin2 (Non-Linear Model)     :   0.1069
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0347  (months      )
   Biowin4 (Primary Survey Model) :   3.2978  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2226
   Biowin6 (MITI Non-Linear Model):   0.0017
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6809
 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):  1.57E-008 Pa (1.18E-010 mm Hg)
  Log Koa (Koawin est  ): 18.537
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  191 
       Octanol/air (Koa) model:  8.45E+005 
   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 = 169.0020 E-12 cm3/molecule-sec
      Half-Life =     0.063 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.759 Hrs
   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    :  8.224E+004
      Log Koc:  4.915 

 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 = 4.030 (BCF = 1.071e+004)
       log Kow used: 6.14 (estimated)

 Volatilization from Water:
    Henry LC:  9.8E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.208E+011  hours   (5.034E+009 days)
    Half-Life from Model Lake : 1.318E+012  hours   (5.491E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              92.67  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.90  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       0.000315        1.52         1000       
   Water     2.1             1.44e+003    1000       
   Soil      48.1            2.88e+003    1000       
   Sediment  49.8            1.3e+004     0          
     Persistence Time: 5.41e+003 hr

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