ChemSpider 2D Image | N-(4-Chlorobenzyl)-2-[2-ethyl-2-methyl-4-(3-methylbutyl)tetrahydro-2H-pyran-4-yl]ethanamine | C22H36ClNO

N-(4-Chlorobenzyl)-2-[2-ethyl-2-methyl-4-(3-methylbutyl)tetrahydro-2H-pyran-4-yl]ethanamine

  • Molecular FormulaC22H36ClNO
  • Average mass365.980 Da
  • Monoisotopic mass365.248535 Da
  • ChemSpider ID4217241

More details:

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

2H-Pyran-4-ethanamine, N-[(4-chlorophenyl)methyl]-2-ethyltetrahydro-2-methyl-4-(3-methylbutyl)- [ACD/Index Name]
N-(4-Chlorbenzyl)-2-[2-ethyl-2-methyl-4-(3-methylbutyl)tetrahydro-2H-pyran-4-yl]ethanamin [German] [ACD/IUPAC Name]
N-(4-Chlorobenzyl)-2-[2-ethyl-2-methyl-4-(3-methylbutyl)tetrahydro-2H-pyran-4-yl]ethanamine [ACD/IUPAC Name]
N-(4-Chlorobenzyl)-2-[2-éthyl-2-méthyl-4-(3-méthylbutyl)tétrahydro-2H-pyran-4-yl]éthanamine [French] [ACD/IUPAC Name]
849002-01-3 [RN]
N-[(4-chlorophenyl)methyl]-2-[2-ethyl-2-methyl-4-(3-methylbutyl)oxan-4-yl]ethanamine

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 439.6±20.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 69.7±3.0 kJ/mol
    Flash Point: 219.7±21.8 °C
    Index of Refraction: 1.491
    Molar Refractivity: 108.6±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 1
    ACD/LogP: 6.79
    ACD/LogD (pH 5.5): 3.46
    ACD/BCF (pH 5.5): 47.23
    ACD/KOC (pH 5.5): 75.83
    ACD/LogD (pH 7.4): 4.58
    ACD/BCF (pH 7.4): 617.85
    ACD/KOC (pH 7.4): 992.10
    Polar Surface Area: 21 Å2
    Polarizability: 43.1±0.5 10-24cm3
    Surface Tension: 35.9±3.0 dyne/cm
    Molar Volume: 374.9±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) =  7.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  409.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  156.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.17E-007  (Modified Grain method)
    Subcooled liquid VP: 4.79E-006 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):  0.02464
       log Kow used: 7.39 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.13455 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.57E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.241E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.39  (KowWin est)
  Log Kaw used:  -5.979  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.369
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1705
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7753  (months      )
   Biowin4 (Primary Survey Model) :   2.8810  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0339
   Biowin6 (MITI Non-Linear Model):   0.0094
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4179
 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):  0.000639 Pa (4.79E-006 mm Hg)
  Log Koa (Koawin est  ): 13.369
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0047 
       Octanol/air (Koa) model:  5.74 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.145 
       Mackay model           :  0.273 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 109.9630 E-12 cm3/molecule-sec
      Half-Life =     0.097 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.167 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.209 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.623E+005
      Log Koc:  5.419 

 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 = 4.275 (BCF = 1.884e+004)
       log Kow used: 7.39 (estimated)

 Volatilization from Water:
    Henry LC:  2.57E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.358E+004  hours   (1816 days)
    Half-Life from Model Lake : 4.756E+005  hours   (1.982E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              93.96  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.18  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       0.017           2.33         1000       
   Water     1.4             1.44e+003    1000       
   Soil      33.4            2.88e+003    1000       
   Sediment  65.2            1.3e+004     0          
     Persistence Time: 4.97e+003 hr

    Click to predict properties on the Chemicalize site


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