ChemSpider 2D Image | 3-(2,2-Dimethyltetrahydro-2H-pyran-4-yl)-N-(4-methoxybenzyl)-3-(4-methoxyphenyl)-1-propanamine | C25H35NO3

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

  • Molecular FormulaC25H35NO3
  • Average mass397.550 Da
  • Monoisotopic mass397.261688 Da
  • ChemSpider ID2152493

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

2H-Pyran-4-propanamine, tetrahydro-γ-(4-methoxyphenyl)-N-[(4-methoxyphenyl)methyl]-2,2-dimethyl- [ACD/Index Name]
3-(2,2-Dimethyltetrahydro-2H-pyran-4-yl)-N-(4-methoxybenzyl)-3-(4-methoxyphenyl)-1-propanamin [German] [ACD/IUPAC Name]
3-(2,2-Dimethyltetrahydro-2H-pyran-4-yl)-N-(4-methoxybenzyl)-3-(4-methoxyphenyl)-1-propanamine [ACD/IUPAC Name]
3-(2,2-Diméthyltétrahydro-2H-pyran-4-yl)-N-(4-méthoxybenzyl)-3-(4-méthoxyphényl)-1-propanamine [French] [ACD/IUPAC Name]
[3-(2,2-Dimethyl-tetrahydro-pyran-4-yl)-3-(4-methoxy-phenyl)-propyl]-(4-methoxy-benzyl)-amine
3-(2,2-dimethyloxan-4-yl)-3-(4-methoxyphenyl)-N-[(4-methoxyphenyl)methyl]propan-1-amine
3-(2,2-dimethyltetrahydro-2H-pyran-4-yl)-N-(4-methoxybenzyl)-3-(4-methoxyphenyl)propan-1-amine
337486-72-3 [RN]
AC1MEFYL
AGN-PC-0KMC1R
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 01312710 [DBID]
BIM-0049469.P001 [DBID]
CBMicro_049593 [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: 522.2±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 79.6±3.0 kJ/mol
    Flash Point: 230.5±18.2 °C
    Index of Refraction: 1.533
    Molar Refractivity: 118.5±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 0
    ACD/LogP: 4.44
    ACD/LogD (pH 5.5): 1.73
    ACD/BCF (pH 5.5): 2.22
    ACD/KOC (pH 5.5): 8.22
    ACD/LogD (pH 7.4): 2.42
    ACD/BCF (pH 7.4): 10.76
    ACD/KOC (pH 7.4): 39.79
    Polar Surface Area: 40 Å2
    Polarizability: 47.0±0.5 10-24cm3
    Surface Tension: 38.3±3.0 dyne/cm
    Molar Volume: 382.0±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) =  6.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  470.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  191.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.7E-009  (Modified Grain method)
    Subcooled liquid VP: 1.5E-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):  0.1646
       log Kow used: 6.20 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.1928 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.38E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.581E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.20  (KowWin est)
  Log Kaw used:  -10.012  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.212
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4993
   Biowin2 (Non-Linear Model)     :   0.1672
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9332  (months      )
   Biowin4 (Primary Survey Model) :   3.2400  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1946
   Biowin6 (MITI Non-Linear Model):   0.0245
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6611
 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):  2E-005 Pa (1.5E-007 mm Hg)
  Log Koa (Koawin est  ): 16.212
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.15 
       Octanol/air (Koa) model:  4E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.844 
       Mackay model           :  0.923 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 160.0652 E-12 cm3/molecule-sec
      Half-Life =     0.067 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.802 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.884 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.864E+005
      Log Koc:  5.270 

 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 = 4.072 (BCF = 1.181e+004)
       log Kow used: 6.20 (estimated)

 Volatilization from Water:
    Henry LC:  2.38E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.905E+008  hours   (2.044E+007 days)
    Half-Life from Model Lake : 5.351E+009  hours   (2.23E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              92.84  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.07  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       5.01e-005       1.6          1000       
   Water     1.99            1.44e+003    1000       
   Soil      47.6            2.88e+003    1000       
   Sediment  50.4            1.3e+004     0          
     Persistence Time: 5.52e+003 hr

    Click to predict properties on the Chemicalize site


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