ChemSpider 2D Image | Morpholin-4-yl-(4'-propyl-bicyclohexyl-4-yl)-methanone | C20H35NO2

Morpholin-4-yl-(4'-propyl-bicyclohexyl-4-yl)-methanone

  • Molecular FormulaC20H35NO2
  • Average mass321.497 Da
  • Monoisotopic mass321.266785 Da
  • ChemSpider ID715078

More details:

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

4-Morpholinyl[4'-propyl-1,1'-bi(cyclohexyl)-4-yl]methanon [German] [ACD/IUPAC Name]
4-Morpholinyl[4'-propyl-1,1'-bi(cyclohexyl)-4-yl]methanone [ACD/IUPAC Name]
4-Morpholinyl[4'-propyl-1,1'-bi(cyclohexyl)-4-yl]méthanone [French] [ACD/IUPAC Name]
Methanone, 4-morpholinyl(4'-propyl[1,1'-bicyclohexyl]-4-yl)- [ACD/Index Name]
Morpholin-4-yl-(4'-propyl-bicyclohexyl-4-yl)-methanone

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

BAS 00386943 [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: 465.0±38.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 72.7±3.0 kJ/mol
Flash Point: 235.0±26.8 °C
Index of Refraction: 1.503
Molar Refractivity: 93.5±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 5.84
ACD/LogD (pH 5.5): 5.26
ACD/BCF (pH 5.5): 5845.79
ACD/KOC (pH 5.5): 17294.12
ACD/LogD (pH 7.4): 5.26
ACD/BCF (pH 7.4): 5845.79
ACD/KOC (pH 7.4): 17294.12
Polar Surface Area: 30 Å2
Polarizability: 37.1±0.5 10-24cm3
Surface Tension: 38.1±3.0 dyne/cm
Molar Volume: 316.5±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) =  5.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  415.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  154.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.63E-007  (Modified Grain method)
    Subcooled liquid VP: 3.4E-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):  0.1899
       log Kow used: 5.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  18.762 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.79E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.631E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.48  (KowWin est)
  Log Kaw used:  -6.810  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.290
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4573
   Biowin2 (Non-Linear Model)     :   0.0916
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4258  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5796  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2695
   Biowin6 (MITI Non-Linear Model):   0.0585
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2990
 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):  0.000453 Pa (3.4E-006 mm Hg)
  Log Koa (Koawin est  ): 12.290
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00662 
       Octanol/air (Koa) model:  0.479 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.193 
       Mackay model           :  0.346 
       Octanol/air (Koa) model:  0.975 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  89.0212 E-12 cm3/molecule-sec
      Half-Life =     0.120 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.442 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.27 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.971E+004
      Log Koc:  4.295 

 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 = 3.523 (BCF = 3337)
       log Kow used: 5.48 (estimated)

 Volatilization from Water:
    Henry LC:  3.79E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.77E+005  hours   (1.154E+004 days)
    Half-Life from Model Lake : 3.022E+006  hours   (1.259E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              88.02  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    87.28  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       0.018           2.88         1000       
   Water     6.03            900          1000       
   Soil      56.9            1.8e+003     1000       
   Sediment  37.1            8.1e+003     0          
     Persistence Time: 2.44e+003 hr

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