ChemSpider 2D Image | 3-Cyclohexyl-N-[3-(4-morpholinyl)propyl]propanamide | C16H30N2O2

3-Cyclohexyl-N-[3-(4-morpholinyl)propyl]propanamide

  • Molecular FormulaC16H30N2O2
  • Average mass282.422 Da
  • Monoisotopic mass282.230713 Da
  • ChemSpider ID1719316

More details:

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

3-Cyclohexyl-N-[3-(4-morpholinyl)propyl]propanamid [German] [ACD/IUPAC Name]
3-Cyclohexyl-N-[3-(4-morpholinyl)propyl]propanamide [ACD/IUPAC Name]
3-Cyclohexyl-N-[3-(4-morpholinyl)propyl]propanamide [French] [ACD/IUPAC Name]
Cyclohexanepropanamide, N-[3-(4-morpholinyl)propyl]- [ACD/Index Name]
3-cyclohexyl-N-(3-morpholin-4-ylpropyl)propanamide
3-Cyclohexyl-N-(3-morpholin-4-yl-propyl)-propionamide
3-cyclohexyl-N-[3-(morpholin-4-yl)propyl]propanamide
433950-09-5 [RN]
AC1M5AEU
AGN-PC-0KEIAE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 06764163 [DBID]
TimTec1_007553 [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: 467.5±30.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 72.9±3.0 kJ/mol
    Flash Point: 236.5±24.6 °C
    Index of Refraction: 1.488
    Molar Refractivity: 80.8±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 2.05
    ACD/LogD (pH 5.5): 0.48
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 7.47
    ACD/LogD (pH 7.4): 1.95
    ACD/BCF (pH 7.4): 16.00
    ACD/KOC (pH 7.4): 221.22
    Polar Surface Area: 42 Å2
    Polarizability: 32.0±0.5 10-24cm3
    Surface Tension: 36.6±3.0 dyne/cm
    Molar Volume: 280.6±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) =  2.36

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  426.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  173.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.45E-008  (Modified Grain method)
    Subcooled liquid VP: 1.9E-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):  150.6
       log Kow used: 2.36 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  43752 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.71E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.345E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.36  (KowWin est)
  Log Kaw used:  -10.715  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.075
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2706
   Biowin2 (Non-Linear Model)     :   0.0187
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2574  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3479  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3522
   Biowin6 (MITI Non-Linear Model):   0.1763
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9746
 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):  0.000253 Pa (1.9E-006 mm Hg)
  Log Koa (Koawin est  ): 13.075
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0118 
       Octanol/air (Koa) model:  2.92 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.3 
       Mackay model           :  0.486 
       Octanol/air (Koa) model:  0.996 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 179.1436 E-12 cm3/molecule-sec
      Half-Life =     0.060 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.716 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.393 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1928
      Log Koc:  3.285 

 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 = 1.115 (BCF = 13.03)
       log Kow used: 2.36 (estimated)

 Volatilization from Water:
    Henry LC:  4.71E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.089E+009  hours   (8.704E+007 days)
    Half-Life from Model Lake : 2.279E+010  hours   (9.496E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               2.76  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.66  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       6.28e-006       1.43         1000       
   Water     17.6            900          1000       
   Soil      82.3            1.8e+003     1000       
   Sediment  0.113           8.1e+003     0          
     Persistence Time: 1.59e+003 hr

    Click to predict properties on the Chemicalize site


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