ChemSpider 2D Image | 3-(2,2-Dimethyltetrahydro-2H-pyran-4-yl)-N-ethyl-N-(4-methoxybenzyl)-3-phenyl-1-propanamine | C26H37NO2

3-(2,2-Dimethyltetrahydro-2H-pyran-4-yl)-N-ethyl-N-(4-methoxybenzyl)-3-phenyl-1-propanamine

  • Molecular FormulaC26H37NO2
  • Average mass395.578 Da
  • Monoisotopic mass395.282440 Da
  • ChemSpider ID3052585

More details:

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

2H-Pyran-4-propanamine, N-ethyltetrahydro-N-[(4-methoxyphenyl)methyl]-2,2-dimethyl-γ-phenyl- [ACD/Index Name]
3-(2,2-Dimethyltetrahydro-2H-pyran-4-yl)-N-ethyl-N-(4-methoxybenzyl)-3-phenyl-1-propanamin [German] [ACD/IUPAC Name]
3-(2,2-Dimethyltetrahydro-2H-pyran-4-yl)-N-ethyl-N-(4-methoxybenzyl)-3-phenyl-1-propanamine [ACD/IUPAC Name]
3-(2,2-Diméthyltétrahydro-2H-pyran-4-yl)-N-éthyl-N-(4-méthoxybenzyl)-3-phényl-1-propanamine [French] [ACD/IUPAC Name]
3-(2,2-dimethyloxan-4-yl)-N-ethyl-N-[(4-methoxyphenyl)methyl]-3-phenylpropan-1-amine
400754-14-5 [RN]
AC1MY5BP
AGN-PC-0L0MFP
MolPort-002-511-577
STOCK1N-12378

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 492.5±30.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 75.9±3.0 kJ/mol
    Flash Point: 132.4±13.2 °C
    Index of Refraction: 1.535
    Molar Refractivity: 121.2±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 1
    ACD/LogP: 6.11
    ACD/LogD (pH 5.5): 3.29
    ACD/BCF (pH 5.5): 38.50
    ACD/KOC (pH 5.5): 72.73
    ACD/LogD (pH 7.4): 4.80
    ACD/BCF (pH 7.4): 1239.17
    ACD/KOC (pH 7.4): 2340.93
    Polar Surface Area: 22 Å2
    Polarizability: 48.0±0.5 10-24cm3
    Surface Tension: 38.6±3.0 dyne/cm
    Molar Volume: 389.5±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) =  6.82

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  459.85  (Adapted Stein & Brown method)
    Melting Pt (deg C):  177.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.28E-009  (Modified Grain method)
    Subcooled liquid VP: 2.8E-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):  0.04988
       log Kow used: 6.82 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.038076 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.17E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.597E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.82  (KowWin est)
  Log Kaw used:  -8.320  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.140
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1373
   Biowin2 (Non-Linear Model)     :   0.0047
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7384  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8393  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0552
   Biowin6 (MITI Non-Linear Model):   0.0070
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9425
 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):  3.73E-005 Pa (2.8E-007 mm Hg)
  Log Koa (Koawin est  ): 15.140
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0804 
       Octanol/air (Koa) model:  339 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.744 
       Mackay model           :  0.865 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 149.8377 E-12 cm3/molecule-sec
      Half-Life =     0.071 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.857 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.805 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.155E+005
      Log Koc:  5.789 

 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 = 4.551 (BCF = 3.553e+004)
       log Kow used: 6.82 (estimated)

 Volatilization from Water:
    Henry LC:  1.17E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.953E+006  hours   (4.147E+005 days)
    Half-Life from Model Lake : 1.086E+008  hours   (4.524E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              93.75  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.97  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       0.000493        1.71         1000       
   Water     0.708           4.32e+003    1000       
   Soil      53.2            8.64e+003    1000       
   Sediment  46.1            3.89e+004    0          
     Persistence Time: 1.42e+004 hr

    Click to predict properties on the Chemicalize site


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