ChemSpider 2D Image | 4-Morpholinyl(4-pentylcyclohexyl)methanone | C16H29NO2

4-Morpholinyl(4-pentylcyclohexyl)methanone

  • Molecular FormulaC16H29NO2
  • Average mass267.407 Da
  • Monoisotopic mass267.219818 Da
  • ChemSpider ID511494

More details:

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

4-Morpholinyl(4-pentylcyclohexyl)methanon [German] [ACD/IUPAC Name]
4-Morpholinyl(4-pentylcyclohexyl)methanone [ACD/IUPAC Name]
4-Morpholinyl(4-pentylcyclohexyl)méthanone [French] [ACD/IUPAC Name]
Methanone, 4-morpholinyl(4-pentylcyclohexyl)- [ACD/Index Name]
4-(4-PENTYLCYCLOHEXANECARBONYL)MORPHOLINE
4-[(4-Pentylcyclohexyl)carbonyl]morpholine
404900-85-2 [RN]
Cyclohexane, 1-(4-morpholoyl)-4-pentyl-
morpholin-4-yl(4-pentylcyclohexyl)methanone
morpholin-4-yl-(4-pentylcyclohexyl)methanone
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC04673285 [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: 406.8±38.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 65.9±3.0 kJ/mol
Flash Point: 199.8±26.8 °C
Index of Refraction: 1.484
Molar Refractivity: 77.1±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.35
ACD/LogD (pH 5.5): 4.09
ACD/BCF (pH 5.5): 755.19
ACD/KOC (pH 5.5): 3996.80
ACD/LogD (pH 7.4): 4.09
ACD/BCF (pH 7.4): 755.19
ACD/KOC (pH 7.4): 3996.80
Polar Surface Area: 30 Å2
Polarizability: 30.6±0.5 10-24cm3
Surface Tension: 36.0±3.0 dyne/cm
Molar Volume: 269.4±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) =  3.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  367.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  119.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.78E-006  (Modified Grain method)
    Subcooled liquid VP: 4.99E-005 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):  11.18
       log Kow used: 3.78 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  315.96 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.77E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.819E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.78  (KowWin est)
  Log Kaw used:  -6.946  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.726
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5915
   Biowin2 (Non-Linear Model)     :   0.5786
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8437  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9267  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4255
   Biowin6 (MITI Non-Linear Model):   0.2602
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1636
 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):  0.00665 Pa (4.99E-005 mm Hg)
  Log Koa (Koawin est  ): 10.726
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000451 
       Octanol/air (Koa) model:  0.0131 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.016 
       Mackay model           :  0.0348 
       Octanol/air (Koa) model:  0.511 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  78.9749 E-12 cm3/molecule-sec
      Half-Life =     0.135 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.625 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0254 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1775
      Log Koc:  3.249 

 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 = 2.210 (BCF = 162.3)
       log Kow used: 3.78 (estimated)

 Volatilization from Water:
    Henry LC:  2.77E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.456E+005  hours   (1.44E+004 days)
    Half-Life from Model Lake : 3.771E+006  hours   (1.571E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              21.12  percent
    Total biodegradation:        0.25  percent
    Total sludge adsorption:    20.87  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       0.042           3.25         1000       
   Water     17              360          1000       
   Soil      81.6            720          1000       
   Sediment  1.35            3.24e+003    0          
     Persistence Time: 725 hr

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