ChemSpider 2D Image | N-Benzyl-2-[2,2-dimethyl-4-(3-methylbutyl)tetrahydro-2H-pyran-4-yl]ethanamine | C21H35NO

N-Benzyl-2-[2,2-dimethyl-4-(3-methylbutyl)tetrahydro-2H-pyran-4-yl]ethanamine

  • Molecular FormulaC21H35NO
  • Average mass317.509 Da
  • Monoisotopic mass317.271851 Da
  • ChemSpider ID2952305

More details:

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

2H-Pyran-4-ethanamine, tetrahydro-2,2-dimethyl-4-(3-methylbutyl)-N-(phenylmethyl)- [ACD/Index Name]
N-Benzyl-2-[2,2-dimethyl-4-(3-methylbutyl)tetrahydro-2H-pyran-4-yl]ethanamin [German] [ACD/IUPAC Name]
N-Benzyl-2-[2,2-dimethyl-4-(3-methylbutyl)tetrahydro-2H-pyran-4-yl]ethanamine [ACD/IUPAC Name]
N-Benzyl-2-[2,2-diméthyl-4-(3-méthylbutyl)tétrahydro-2H-pyran-4-yl]éthanamine [French] [ACD/IUPAC Name]
859141-02-9 [RN]
N-benzyl-2-[2,2-dimethyl-4-(3-methylbutyl)oxan-4-yl]ethanamine

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

    Density: 0.9±0.1 g/cm3
    Boiling Point: 402.5±18.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 65.4±3.0 kJ/mol
    Flash Point: 182.9±10.7 °C
    Index of Refraction: 1.486
    Molar Refractivity: 99.1±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 1
    ACD/LogP: 5.66
    ACD/LogD (pH 5.5): 2.96
    ACD/BCF (pH 5.5): 19.32
    ACD/KOC (pH 5.5): 39.21
    ACD/LogD (pH 7.4): 3.88
    ACD/BCF (pH 7.4): 161.85
    ACD/KOC (pH 7.4): 328.43
    Polar Surface Area: 21 Å2
    Polarizability: 39.3±0.5 10-24cm3
    Surface Tension: 34.5±3.0 dyne/cm
    Molar Volume: 345.4±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) =  6.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  379.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  129.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.33E-006  (Modified Grain method)
    Subcooled liquid VP: 2.6E-005 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):  0.4494
       log Kow used: 6.25 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.9774 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.61E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.166E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.25  (KowWin est)
  Log Kaw used:  -5.972  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.222
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1631
   Biowin2 (Non-Linear Model)     :   0.0042
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1110  (months      )
   Biowin4 (Primary Survey Model) :   3.1212  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1307
   Biowin6 (MITI Non-Linear Model):   0.0338
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9189
 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):  0.00347 Pa (2.6E-005 mm Hg)
  Log Koa (Koawin est  ): 12.222
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000865 
       Octanol/air (Koa) model:  0.409 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0303 
       Mackay model           :  0.0647 
       Octanol/air (Koa) model:  0.97 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 110.1767 E-12 cm3/molecule-sec
      Half-Life =     0.097 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.165 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0475 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.151E+004
      Log Koc:  4.911 

 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 = 4.116 (BCF = 1.307e+004)
       log Kow used: 6.25 (estimated)

 Volatilization from Water:
    Henry LC:  2.61E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.997E+004  hours   (1666 days)
    Half-Life from Model Lake : 4.362E+005  hours   (1.818E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              92.97  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.20  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       0.0187          2.33         1000       
   Water     2.24            1.44e+003    1000       
   Soil      37.9            2.88e+003    1000       
   Sediment  59.9            1.3e+004     0          
     Persistence Time: 4.43e+003 hr

    Click to predict properties on the Chemicalize site


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