ChemSpider 2D Image | 3-(2,2-Dimethyltetrahydro-2H-pyran-4-yl)-4-methyl-1-(4-morpholinyl)-1-pentanone | C17H31NO3

3-(2,2-Dimethyltetrahydro-2H-pyran-4-yl)-4-methyl-1-(4-morpholinyl)-1-pentanone

  • Molecular FormulaC17H31NO3
  • Average mass297.433 Da
  • Monoisotopic mass297.230408 Da
  • ChemSpider ID2796829

More details:

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

1-Pentanone, 4-methyl-1-(4-morpholinyl)-3-(tetrahydro-2,2-dimethyl-2H-pyran-4-yl)- [ACD/Index Name]
3-(2,2-Dimethyltetrahydro-2H-pyran-4-yl)-4-methyl-1-(4-morpholinyl)-1-pentanon [German] [ACD/IUPAC Name]
3-(2,2-Dimethyltetrahydro-2H-pyran-4-yl)-4-methyl-1-(4-morpholinyl)-1-pentanone [ACD/IUPAC Name]
3-(2,2-Diméthyltétrahydro-2H-pyran-4-yl)-4-méthyl-1-(4-morpholinyl)-1-pentanone [French] [ACD/IUPAC Name]
(3R)-3-[(4S)-2,2-dimethyloxan-4-yl]-4-methyl-1-morpholin-4-ylpentan-1-one
3-(2,2-dimethyloxan-4-yl)-4-methyl-1-morpholin-4-ylpentan-1-one
858763-31-2 [RN]
AC1MSH38
AGN-PC-0JXWSF
MolPort-002-519-640
More...

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 424.2±30.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 67.9±3.0 kJ/mol
    Flash Point: 210.4±24.6 °C
    Index of Refraction: 1.474
    Molar Refractivity: 83.2±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.56
    ACD/LogD (pH 5.5): 2.79
    ACD/BCF (pH 5.5): 77.82
    ACD/KOC (pH 5.5): 785.69
    ACD/LogD (pH 7.4): 2.79
    ACD/BCF (pH 7.4): 77.82
    ACD/KOC (pH 7.4): 785.69
    Polar Surface Area: 39 Å2
    Polarizability: 33.0±0.5 10-24cm3
    Surface Tension: 33.8±3.0 dyne/cm
    Molar Volume: 296.2±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) =  2.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  373.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  125.49  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.52E-006  (Modified Grain method)
    Subcooled liquid VP: 3.54E-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):  48.69
       log Kow used: 2.83 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4927.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.08E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.829E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.83  (KowWin est)
  Log Kaw used:  -9.778  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.608
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0626
   Biowin2 (Non-Linear Model)     :   0.0008
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2582  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4511  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1247
   Biowin6 (MITI Non-Linear Model):   0.0408
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0052
 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):  0.00472 Pa (3.54E-005 mm Hg)
  Log Koa (Koawin est  ): 12.608
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000636 
       Octanol/air (Koa) model:  0.995 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0224 
       Mackay model           :  0.0484 
       Octanol/air (Koa) model:  0.988 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  90.4620 E-12 cm3/molecule-sec
      Half-Life =     0.118 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.419 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0354 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  196.4
      Log Koc:  2.293 

 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 = 1.479 (BCF = 30.12)
       log Kow used: 2.83 (estimated)

 Volatilization from Water:
    Henry LC:  4.08E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.475E+008  hours   (1.031E+007 days)
    Half-Life from Model Lake :   2.7E+009  hours   (1.125E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               4.48  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.37  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       3.27e-005       2.84         1000       
   Water     13.6            900          1000       
   Soil      86.2            1.8e+003     1000       
   Sediment  0.214           8.1e+003     0          
     Persistence Time: 1.75e+003 hr

    Click to predict properties on the Chemicalize site


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