ChemSpider 2D Image | 1-(4-Chlorophenyl)-N-[2-(2-methyl-1H-indol-1-yl)ethyl]cyclopentanecarboxamide | C23H25ClN2O

1-(4-Chlorophenyl)-N-[2-(2-methyl-1H-indol-1-yl)ethyl]cyclopentanecarboxamide

  • Molecular FormulaC23H25ClN2O
  • Average mass380.910 Da
  • Monoisotopic mass380.165527 Da
  • ChemSpider ID3379211

More details:

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

1-(4-Chlorophenyl)-N-[2-(2-methyl-1H-indol-1-yl)ethyl]cyclopentanecarboxamide [ACD/IUPAC Name]
1-(4-Chlorophényl)-N-[2-(2-méthyl-1H-indol-1-yl)éthyl]cyclopentanecarboxamide [French] [ACD/IUPAC Name]
1-(4-Chlorphenyl)-N-[2-(2-methyl-1H-indol-1-yl)ethyl]cyclopentancarboxamid [German] [ACD/IUPAC Name]
Cyclopentanecarboxamide, 1-(4-chlorophenyl)-N-[2-(2-methyl-1H-indol-1-yl)ethyl]- [ACD/Index Name]
1-(4-CHLOROPHENYL)-N-[2-(2-METHYL-1H-INDOL-1-YL)ETHYL]CYCLOPENTANE-1-CARBOXAMIDE
1-(4-CHLOROPHENYL)-N-[2-(2-METHYLINDOL-1-YL)ETHYL]CYCLOPENTANE-1-CARBOXAMIDE

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

ChemDiv3_008474 [DBID]
EU-0058475 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 604.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 89.9±3.0 kJ/mol
Flash Point: 319.5±31.5 °C
Index of Refraction: 1.623
Molar Refractivity: 111.2±0.5 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 5.59
ACD/LogD (pH 5.5): 5.38
ACD/BCF (pH 5.5): 7253.13
ACD/KOC (pH 5.5): 20181.60
ACD/LogD (pH 7.4): 5.38
ACD/BCF (pH 7.4): 7253.14
ACD/KOC (pH 7.4): 20181.60
Polar Surface Area: 34 Å2
Polarizability: 44.1±0.5 10-24cm3
Surface Tension: 45.6±7.0 dyne/cm
Molar Volume: 315.2±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) =  6.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  549.59  (Adapted Stein & Brown method)
    Melting Pt (deg C):  235.76  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.96E-012  (Modified Grain method)
    Subcooled liquid VP: 1.49E-009 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):  0.02017
       log Kow used: 6.20 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.055371 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.56E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.978E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.20  (KowWin est)
  Log Kaw used:  -10.510  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.710
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4647
   Biowin2 (Non-Linear Model)     :   0.0536
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8096  (months      )
   Biowin4 (Primary Survey Model) :   3.1163  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0725
   Biowin6 (MITI Non-Linear Model):   0.0146
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.1270
 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):  1.99E-007 Pa (1.49E-009 mm Hg)
  Log Koa (Koawin est  ): 16.710
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  15.1 
       Octanol/air (Koa) model:  1.26E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 220.6841 E-12 cm3/molecule-sec
      Half-Life =     0.048 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.582 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.497E+006
      Log Koc:  6.653 

 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 = 4.078 (BCF = 1.196e+004)
       log Kow used: 6.20 (estimated)

 Volatilization from Water:
    Henry LC:  7.56E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.512E+009  hours   (6.298E+007 days)
    Half-Life from Model Lake : 1.649E+010  hours   (6.87E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              92.84  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.07  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       0.00153         1.16         1000       
   Water     2.04            1.44e+003    1000       
   Soil      46.2            2.88e+003    1000       
   Sediment  51.8            1.3e+004     0          
     Persistence Time: 5.3e+003 hr

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