ChemSpider 2D Image | 2-(2-Ethyl-4-isopropyl-2-methyltetrahydro-2H-pyran-4-yl)-N-(4-methoxybenzyl)ethanamine | C21H35NO2

2-(2-Ethyl-4-isopropyl-2-methyltetrahydro-2H-pyran-4-yl)-N-(4-methoxybenzyl)ethanamine

  • Molecular FormulaC21H35NO2
  • Average mass333.508 Da
  • Monoisotopic mass333.266785 Da
  • ChemSpider ID2798027

More details:

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

2-(2-Ethyl-4-isopropyl-2-methyltetrahydro-2H-pyran-4-yl)-N-(4-methoxybenzyl)ethanamin [German] [ACD/IUPAC Name]
2-(2-Ethyl-4-isopropyl-2-methyltetrahydro-2H-pyran-4-yl)-N-(4-methoxybenzyl)ethanamine [ACD/IUPAC Name]
2-(2-Éthyl-4-isopropyl-2-méthyltétrahydro-2H-pyran-4-yl)-N-(4-méthoxybenzyl)éthanamine [French] [ACD/IUPAC Name]
2H-Pyran-4-ethanamine, 2-ethyltetrahydro-N-[(4-methoxyphenyl)methyl]-2-methyl-4-(1-methylethyl)- [ACD/Index Name]
[2-(2-Ethyl-4-isopropyl-2-methyloxan-4-yl)ethyl][(4-methoxyphenyl)methyl]amine
{2-[2-ETHYL-2-METHYL-4-(PROPAN-2-YL)OXAN-4-YL]ETHYL}[(4-METHOXYPHENYL)METHYL]AMINE
2-(2-ethyl-2-methyl-4-propan-2-yloxan-4-yl)-N-[(4-methoxyphenyl)methyl]ethanamine
2-[(2R,4R)-2-ethyl-2-methyl-4-(propan-2-yl)tetrahydro-2H-pyran-4-yl]-N-(4-methoxybenzyl)ethanamine
2-[(2S,4R)-2-ethyl-2-methyl-4-propan-2-yloxan-4-yl]-N-[(4-methoxyphenyl)methyl]ethanamine
859141-03-0 [RN]
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 0.9±0.1 g/cm3
    Boiling Point: 422.0±20.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 67.6±3.0 kJ/mol
    Flash Point: 190.6±11.2 °C
    Index of Refraction: 1.487
    Molar Refractivity: 101.1±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 1
    ACD/LogP: 5.05
    ACD/LogD (pH 5.5): 2.46
    ACD/BCF (pH 5.5): 8.00
    ACD/KOC (pH 5.5): 20.51
    ACD/LogD (pH 7.4): 3.08
    ACD/BCF (pH 7.4): 33.27
    ACD/KOC (pH 7.4): 85.33
    Polar Surface Area: 30 Å2
    Polarizability: 40.1±0.5 10-24cm3
    Surface Tension: 31.5±3.0 dyne/cm
    Molar Volume: 351.6±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) =  5.84

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  391.59  (Adapted Stein & Brown method)
    Melting Pt (deg C):  143.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.37E-007  (Modified Grain method)
    Subcooled liquid VP: 1.33E-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):  0.8088
       log Kow used: 5.84 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.3658 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-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.541E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.84  (KowWin est)
  Log Kaw used:  -7.320  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.160
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1593
   Biowin2 (Non-Linear Model)     :   0.0052
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9955  (months      )
   Biowin4 (Primary Survey Model) :   3.1703  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2211
   Biowin6 (MITI Non-Linear Model):   0.0464
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9692
 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):  0.00177 Pa (1.33E-005 mm Hg)
  Log Koa (Koawin est  ): 13.160
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00169 
       Octanol/air (Koa) model:  3.55 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0576 
       Mackay model           :  0.119 
       Octanol/air (Koa) model:  0.996 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 132.4942 E-12 cm3/molecule-sec
      Half-Life =     0.081 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.969 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0884 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.502E+004
      Log Koc:  4.544 

 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 = 3.800 (BCF = 6315)
       log Kow used: 5.84 (estimated)

 Volatilization from Water:
    Henry LC:  1.17E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.139E+005  hours   (3.808E+004 days)
    Half-Life from Model Lake :  9.97E+006  hours   (4.154E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              91.33  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    90.57  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       0.00304         1.94         1000       
   Water     2.92            1.44e+003    1000       
   Soil      51.6            2.88e+003    1000       
   Sediment  45.5            1.3e+004     0          
     Persistence Time: 4.72e+003 hr

    Click to predict properties on the Chemicalize site


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