ChemSpider 2D Image | N-Cyclopentyl-2-(3-formyl-1H-indol-1-yl)acetamide | C16H18N2O2

N-Cyclopentyl-2-(3-formyl-1H-indol-1-yl)acetamide

  • Molecular FormulaC16H18N2O2
  • Average mass270.326 Da
  • Monoisotopic mass270.136841 Da
  • ChemSpider ID685692

More details:

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

1H-Indole-1-acetamide, N-cyclopentyl-3-formyl- [ACD/Index Name]
431981-28-1 [RN]
N-Cyclopentyl-2-(3-formyl-1H-indol-1-yl)acetamid [German] [ACD/IUPAC Name]
N-Cyclopentyl-2-(3-formyl-1H-indol-1-yl)acetamide [ACD/IUPAC Name]
N-Cyclopentyl-2-(3-formyl-1H-indol-1-yl)acétamide [French] [ACD/IUPAC Name]
[431981-28-1] [RN]
1H-Indole-1-acetamide,N-cyclopentyl-3-formyl-
AC1LFUPW
CTK4I7161
MolPort-001-888-042
More...

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

AO-081/40774735 [DBID]
BAS 03385388 [DBID]
MFCD02909080 [DBID]
ZINC00279971 [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: 540.2±33.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 81.8±3.0 kJ/mol
    Flash Point: 280.5±25.4 °C
    Index of Refraction: 1.640
    Molar Refractivity: 77.3±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.11
    ACD/LogD (pH 5.5): 2.24
    ACD/BCF (pH 5.5): 29.52
    ACD/KOC (pH 5.5): 392.55
    ACD/LogD (pH 7.4): 2.24
    ACD/BCF (pH 7.4): 29.52
    ACD/KOC (pH 7.4): 392.55
    Polar Surface Area: 51 Å2
    Polarizability: 30.7±0.5 10-24cm3
    Surface Tension: 50.7±7.0 dyne/cm
    Molar Volume: 214.7±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) =  3.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  470.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  198.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.2E-009  (Modified Grain method)
    Subcooled liquid VP: 1.5E-007 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):  34.39
       log Kow used: 3.19 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1166.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.15E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.275E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.19  (KowWin est)
  Log Kaw used:  -12.056  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.246
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1136
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5699  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8598  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6278
   Biowin6 (MITI Non-Linear Model):   0.5493
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5010
 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):  2E-005 Pa (1.5E-007 mm Hg)
  Log Koa (Koawin est  ): 15.246
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.15 
       Octanol/air (Koa) model:  433 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.844 
       Mackay model           :  0.923 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 112.5099 E-12 cm3/molecule-sec
      Half-Life =     0.095 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.141 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.884 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  972.5
      Log Koc:  2.988 

 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 = 1.756 (BCF = 56.96)
       log Kow used: 3.19 (estimated)

 Volatilization from Water:
    Henry LC:  2.15E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.477E+010  hours   (1.866E+009 days)
    Half-Life from Model Lake : 4.884E+011  hours   (2.035E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               7.67  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.53  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       1.43e-006       2.28         1000       
   Water     12.2            900          1000       
   Soil      87.3            1.8e+003     1000       
   Sediment  0.429           8.1e+003     0          
     Persistence Time: 1.81e+003 hr

    Click to predict properties on the Chemicalize site


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