ChemSpider 2D Image | 3-Cyclopentyl-N-(4-phenyl-2-butanyl)propanamide | C18H27NO

3-Cyclopentyl-N-(4-phenyl-2-butanyl)propanamide

  • Molecular FormulaC18H27NO
  • Average mass273.413 Da
  • Monoisotopic mass273.209259 Da
  • ChemSpider ID2205273

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

3-Cyclopentyl-N-(4-phenyl-2-butanyl)propanamid [German] [ACD/IUPAC Name]
3-Cyclopentyl-N-(4-phenyl-2-butanyl)propanamide [ACD/IUPAC Name]
3-Cyclopentyl-N-(4-phényl-2-butanyl)propanamide [French] [ACD/IUPAC Name]
Cyclopentanepropanamide, N-(1-methyl-3-phenylpropyl)- [ACD/Index Name]
3-cyclopentyl-N-(1-methyl-3-phenylpropyl)propanamide
3-Cyclopentyl-N-(1-methyl-3-phenyl-propyl)-propionamide
3-cyclopentyl-N-(4-phenylbutan-2-yl)propanamide
3-cyclopentyl-N-[(2S)-4-phenylbutan-2-yl]propanamide
546090-37-3 [RN]
AC1MG845
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-968/41927284 [DBID]

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 452.0±24.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 71.1±3.0 kJ/mol
    Flash Point: 276.8±7.8 °C
    Index of Refraction: 1.518
    Molar Refractivity: 83.6±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 4.48
    ACD/LogD (pH 5.5): 4.42
    ACD/BCF (pH 5.5): 1351.32
    ACD/KOC (pH 5.5): 6061.71
    ACD/LogD (pH 7.4): 4.42
    ACD/BCF (pH 7.4): 1351.32
    ACD/KOC (pH 7.4): 6061.72
    Polar Surface Area: 29 Å2
    Polarizability: 33.2±0.5 10-24cm3
    Surface Tension: 38.2±3.0 dyne/cm
    Molar Volume: 275.8±3.0 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) =  5.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  419.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  155.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.3E-007  (Modified Grain method)
    Subcooled liquid VP: 2.84E-006 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):  0.6689
       log Kow used: 5.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.2369 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.12E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.992E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.17  (KowWin est)
  Log Kaw used:  -6.339  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.509
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0103
   Biowin2 (Non-Linear Model)     :   0.9851
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4879  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5950  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2001
   Biowin6 (MITI Non-Linear Model):   0.1212
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7206
 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):  0.000379 Pa (2.84E-006 mm Hg)
  Log Koa (Koawin est  ): 11.509
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00792 
       Octanol/air (Koa) model:  0.0793 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.222 
       Mackay model           :  0.388 
       Octanol/air (Koa) model:  0.864 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  34.1275 E-12 cm3/molecule-sec
      Half-Life =     0.313 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.761 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.305 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.336E+004
      Log Koc:  4.865 

 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 = 3.283 (BCF = 1917)
       log Kow used: 5.17 (estimated)

 Volatilization from Water:
    Henry LC:  1.12E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.644E+004  hours   (3602 days)
    Half-Life from Model Lake : 9.431E+005  hours   (3.93E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              82.41  percent
    Total biodegradation:        0.71  percent
    Total sludge adsorption:    81.70  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       0.0586          7.52         1000       
   Water     8.08            900          1000       
   Soil      65.3            1.8e+003     1000       
   Sediment  26.6            8.1e+003     0          
     Persistence Time: 2.07e+003 hr

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