ChemSpider 2D Image | 3-Cyclopentyl-N-{4-[2-(4-morpholinyl)-2-oxoethoxy]phenyl}propanamide | C20H28N2O4

3-Cyclopentyl-N-{4-[2-(4-morpholinyl)-2-oxoethoxy]phenyl}propanamide

  • Molecular FormulaC20H28N2O4
  • Average mass360.447 Da
  • Monoisotopic mass360.204895 Da
  • ChemSpider ID3730400

More details:

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

3-Cyclopentyl-N-{4-[2-(4-morpholinyl)-2-oxoethoxy]phenyl}propanamid [German] [ACD/IUPAC Name]
3-Cyclopentyl-N-{4-[2-(4-morpholinyl)-2-oxoethoxy]phenyl}propanamide [ACD/IUPAC Name]
3-Cyclopentyl-N-{4-[2-(4-morpholinyl)-2-oxoéthoxy]phényl}propanamide [French] [ACD/IUPAC Name]
3-cyclopentyl-N-{4-[2-(morpholin-4-yl)-2-oxoethoxy]phenyl}propanamide
Cyclopentanepropanamide, N-[4-[2-(4-morpholinyl)-2-oxoethoxy]phenyl]- [ACD/Index Name]
312502-23-1 [RN]
3-cyclopentyl-N-[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]propanamide
MFCD01417920

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

MLS000550579 [DBID]
SMR000114218 [DBID]
ZINC05674445 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 621.0±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 92.0±3.0 kJ/mol
    Flash Point: 329.4±31.5 °C
    Index of Refraction: 1.569
    Molar Refractivity: 99.0±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 2.54
    ACD/LogD (pH 5.5): 2.70
    ACD/BCF (pH 5.5): 66.31
    ACD/KOC (pH 5.5): 700.66
    ACD/LogD (pH 7.4): 2.70
    ACD/BCF (pH 7.4): 66.31
    ACD/KOC (pH 7.4): 700.67
    Polar Surface Area: 68 Å2
    Polarizability: 39.3±0.5 10-24cm3
    Surface Tension: 50.7±3.0 dyne/cm
    Molar Volume: 302.5±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) =  2.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  539.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  230.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.68E-011  (Modified Grain method)
    Subcooled liquid VP: 2.75E-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):  65.82
       log Kow used: 2.24 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  665.25 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.96E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.211E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.24  (KowWin est)
  Log Kaw used:  -11.693  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.933
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7808
   Biowin2 (Non-Linear Model)     :   0.8901
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2274  (months      )
   Biowin4 (Primary Survey Model) :   3.8059  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4411
   Biowin6 (MITI Non-Linear Model):   0.2040
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6033
 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):  3.67E-007 Pa (2.75E-009 mm Hg)
  Log Koa (Koawin est  ): 13.933
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.18 
       Octanol/air (Koa) model:  21 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  82.6135 E-12 cm3/molecule-sec
      Half-Life =     0.129 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.554 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  665.1
      Log Koc:  2.823 

 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 = 1.022 (BCF = 10.53)
       log Kow used: 2.24 (estimated)

 Volatilization from Water:
    Henry LC:  4.96E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.241E+010  hours   (9.338E+008 days)
    Half-Life from Model Lake : 2.445E+011  hours   (1.019E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               2.54  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.44  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       0.000156        3.11         1000       
   Water     18.5            1.44e+003    1000       
   Soil      81.4            2.88e+003    1000       
   Sediment  0.101           1.3e+004     0          
     Persistence Time: 2.13e+003 hr

    Click to predict properties on the Chemicalize site


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