ChemSpider 2D Image | N-[2-(4-Benzyl-2,2-dimethyltetrahydro-2H-pyran-4-yl)ethyl]-3-(4-morpholinyl)-1-propanamine | C23H38N2O2

N-[2-(4-Benzyl-2,2-dimethyltetrahydro-2H-pyran-4-yl)ethyl]-3-(4-morpholinyl)-1-propanamine

  • Molecular FormulaC23H38N2O2
  • Average mass374.560 Da
  • Monoisotopic mass374.293335 Da
  • ChemSpider ID17481220

More details:

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

4-Morpholinepropanamine, N-[2-[tetrahydro-2,2-dimethyl-4-(phenylmethyl)-2H-pyran-4-yl]ethyl]- [ACD/Index Name]
N-[2-(4-Benzyl-2,2-dimethyltetrahydro-2H-pyran-4-yl)ethyl]-3-(4-morpholinyl)-1-propanamin [German] [ACD/IUPAC Name]
N-[2-(4-Benzyl-2,2-dimethyltetrahydro-2H-pyran-4-yl)ethyl]-3-(4-morpholinyl)-1-propanamine [ACD/IUPAC Name]
N-[2-(4-Benzyl-2,2-diméthyltétrahydro-2H-pyran-4-yl)éthyl]-3-(4-morpholinyl)-1-propanamine [French] [ACD/IUPAC Name]
903194-08-1 [RN]
N-[2-(4-benzyl-2,2-dimethyloxan-4-yl)ethyl]-3-morpholin-4-ylpropan-1-amine
N-[2-(4-benzyl-2,2-dimethyltetrahydro-2H-pyran-4-yl)ethyl]-3-(morpholin-4-yl)propan-1-amine

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 488.6±30.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 75.5±3.0 kJ/mol
    Flash Point: 249.3±24.6 °C
    Index of Refraction: 1.510
    Molar Refractivity: 111.5±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 0
    ACD/LogP: 3.27
    ACD/LogD (pH 5.5): -0.47
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): 0.63
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 2.68
    Polar Surface Area: 34 Å2
    Polarizability: 44.2±0.5 10-24cm3
    Surface Tension: 36.0±3.0 dyne/cm
    Molar Volume: 373.1±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) =  4.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  446.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  186.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.23E-008  (Modified Grain method)
    Subcooled liquid VP: 5.98E-007 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):  12.4
       log Kow used: 4.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  826.97 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.04E-014  atm-m3/mole
   Group Method:   1.25E-016  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.889E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.17  (KowWin est)
  Log Kaw used:  -11.686  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.856
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3620
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6466  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6726  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0558
   Biowin6 (MITI Non-Linear Model):   0.0109
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.4945
 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):  7.97E-005 Pa (5.98E-007 mm Hg)
  Log Koa (Koawin est  ): 15.856
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0376 
       Octanol/air (Koa) model:  1.76E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.576 
       Mackay model           :  0.751 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 260.6926 E-12 cm3/molecule-sec
      Half-Life =     0.041 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.541 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.663 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.653E+004
      Log Koc:  4.424 

 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 = 2.507 (BCF = 321.6)
       log Kow used: 4.17 (estimated)

 Volatilization from Water:
    Henry LC:  5.04E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.248E+010  hours   (9.368E+008 days)
    Half-Life from Model Lake : 2.453E+011  hours   (1.022E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              38.38  percent
    Total biodegradation:        0.39  percent
    Total sludge adsorption:    37.99  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       2.38e-007       0.985        1000       
   Water     3.89            4.32e+003    1000       
   Soil      93.5            8.64e+003    1000       
   Sediment  2.6             3.89e+004    0          
     Persistence Time: 8.26e+003 hr

    Click to predict properties on the Chemicalize site


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