ChemSpider 2D Image | 2-(2,2-Dimethyl-4-phenyltetrahydro-2H-pyran-4-yl)-3-[(4-methoxybenzyl)amino]-1-propanol | C24H33NO3

2-(2,2-Dimethyl-4-phenyltetrahydro-2H-pyran-4-yl)-3-[(4-methoxybenzyl)amino]-1-propanol

  • Molecular FormulaC24H33NO3
  • Average mass383.524 Da
  • Monoisotopic mass383.246033 Da
  • ChemSpider ID3869830

More details:

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

2-(2,2-Dimethyl-4-phenyltetrahydro-2H-pyran-4-yl)-3-[(4-methoxybenzyl)amino]-1-propanol [ACD/IUPAC Name]
2-(2,2-Dimethyl-4-phenyltetrahydro-2H-pyran-4-yl)-3-[(4-methoxybenzyl)amino]-1-propanol [German] [ACD/IUPAC Name]
2-(2,2-Diméthyl-4-phényltétrahydro-2H-pyran-4-yl)-3-[(4-méthoxybenzyl)amino]-1-propanol [French] [ACD/IUPAC Name]
2H-Pyran-4-ethanol, tetrahydro-β-[[[(4-methoxyphenyl)methyl]amino]methyl]-2,2-dimethyl-4-phenyl- [ACD/Index Name]
2-(2,2-dimethyl-4-phenyloxan-4-yl)-3-[(4-methoxyphenyl)methylamino]propan-1-ol
2-(2,2-dimethyl-4-phenyltetrahydro-2H-pyran-4-yl)-3-[(4-methoxybenzyl)amino]propan-1-ol
503593-33-7 [RN]
AC1NFD79
AGN-PC-0LFD9Q
MolPort-002-511-562
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CBMicro_020606 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 528.3±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 84.5±3.0 kJ/mol
    Flash Point: 273.3±28.7 °C
    Index of Refraction: 1.544
    Molar Refractivity: 113.1±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 3.75
    ACD/LogD (pH 5.5): 0.99
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 3.30
    ACD/LogD (pH 7.4): 1.87
    ACD/BCF (pH 7.4): 4.64
    ACD/KOC (pH 7.4): 25.03
    Polar Surface Area: 51 Å2
    Polarizability: 44.8±0.5 10-24cm3
    Surface Tension: 40.5±3.0 dyne/cm
    Molar Volume: 358.2±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) =  4.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  484.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  205.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.89E-012  (Modified Grain method)
    Subcooled liquid VP: 5.58E-010 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):  4.519
       log Kow used: 4.61 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  33.934 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.47E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.694E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.61  (KowWin est)
  Log Kaw used:  -13.221  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.831
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4223
   Biowin2 (Non-Linear Model)     :   0.0457
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0670  (months      )
   Biowin4 (Primary Survey Model) :   3.2325  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2243
   Biowin6 (MITI Non-Linear Model):   0.0346
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9622
 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):  7.44E-008 Pa (5.58E-010 mm Hg)
  Log Koa (Koawin est  ): 17.831
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  40.3 
       Octanol/air (Koa) model:  1.66E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 137.4668 E-12 cm3/molecule-sec
      Half-Life =     0.078 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.934 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.319E+004
      Log Koc:  4.120 

 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 = 2.203 (BCF = 159.6)
       log Kow used: 4.61 (estimated)

 Volatilization from Water:
    Henry LC:  1.47E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:   7.8E+011  hours   (3.25E+010 days)
    Half-Life from Model Lake : 8.509E+012  hours   (3.546E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              61.67  percent
    Total biodegradation:        0.56  percent
    Total sludge adsorption:    61.10  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       1.37e-005       1.87         1000       
   Water     7.42            1.44e+003    1000       
   Soil      83.1            2.88e+003    1000       
   Sediment  9.44            1.3e+004     0          
     Persistence Time: 3.16e+003 hr

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