ChemSpider 2D Image | 4-({[2-(2,2-Dimethyl-4-phenyltetrahydro-2H-pyran-4-yl)ethyl]amino}methyl)phenol | C22H29NO2

4-({[2-(2,2-Dimethyl-4-phenyltetrahydro-2H-pyran-4-yl)ethyl]amino}methyl)phenol

  • Molecular FormulaC22H29NO2
  • Average mass339.471 Da
  • Monoisotopic mass339.219818 Da
  • ChemSpider ID3561628

More details:

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

4-({[2-(2,2-Dimethyl-4-phenyltetrahydro-2H-pyran-4-yl)ethyl]amino}methyl)phenol [ACD/IUPAC Name]
4-({[2-(2,2-Dimethyl-4-phenyltetrahydro-2H-pyran-4-yl)ethyl]amino}methyl)phenol [German] [ACD/IUPAC Name]
4-({[2-(2,2-Diméthyl-4-phényltétrahydro-2H-pyran-4-yl)éthyl]amino}méthyl)phénol [French] [ACD/IUPAC Name]
Phenol, 4-[[[2-(tetrahydro-2,2-dimethyl-4-phenyl-2H-pyran-4-yl)ethyl]amino]methyl]- [ACD/Index Name]
126318-06-7 [RN]
4-[[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethylamino]methyl]phenol
4-[[2-[(4R)-2,2-dimethyl-4-phenyloxan-4-yl]ethylamino]methyl]phenol
AC1N9C4Q
AGN-PC-0KBM7J
MolPort-002-509-400
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.1±0.1 g/cm3
    Boiling Point: 480.9±30.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 77.4±3.0 kJ/mol
    Flash Point: 244.6±24.6 °C
    Index of Refraction: 1.551
    Molar Refractivity: 102.3±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 2
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 4.13
    ACD/LogD (pH 5.5): 1.35
    ACD/BCF (pH 5.5): 1.14
    ACD/KOC (pH 5.5): 5.11
    ACD/LogD (pH 7.4): 2.11
    ACD/BCF (pH 7.4): 6.59
    ACD/KOC (pH 7.4): 29.62
    Polar Surface Area: 41 Å2
    Polarizability: 40.5±0.5 10-24cm3
    Surface Tension: 43.8±3.0 dyne/cm
    Molar Volume: 320.6±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) =  5.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  447.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  188.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.87E-009  (Modified Grain method)
    Subcooled liquid VP: 9.51E-008 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):  12.24
       log Kow used: 5.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  63.78 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.33E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.824E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.10  (KowWin est)
  Log Kaw used:  -11.662  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.762
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2684
   Biowin2 (Non-Linear Model)     :   0.0076
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1189  (months      )
   Biowin4 (Primary Survey Model) :   3.1292  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1135
   Biowin6 (MITI Non-Linear Model):   0.0215
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9468
 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):  1.27E-005 Pa (9.51E-008 mm Hg)
  Log Koa (Koawin est  ): 16.762
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.237 
       Octanol/air (Koa) model:  1.42E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.895 
       Mackay model           :  0.95 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 144.8238 E-12 cm3/molecule-sec
      Half-Life =     0.074 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.886 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.923 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.068E+005
      Log Koc:  5.487 

 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 = 3.227 (BCF = 1688)
       log Kow used: 5.10 (estimated)

 Volatilization from Water:
    Henry LC:  5.33E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.024E+010  hours   (8.433E+008 days)
    Half-Life from Model Lake : 2.208E+011  hours   (9.2E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              80.63  percent
    Total biodegradation:        0.70  percent
    Total sludge adsorption:    79.94  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       2.55e-006       1.77         1000       
   Water     5.75            1.44e+003    1000       
   Soil      72.4            2.88e+003    1000       
   Sediment  21.8            1.3e+004     0          
     Persistence Time: 3.63e+003 hr

    Click to predict properties on the Chemicalize site


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