ChemSpider 2D Image | 2-(2-Methoxyphenyl)-2-(4-methyl-1-piperidinyl)ethanamine | C15H24N2O

2-(2-Methoxyphenyl)-2-(4-methyl-1-piperidinyl)ethanamine

  • Molecular FormulaC15H24N2O
  • Average mass248.364 Da
  • Monoisotopic mass248.188858 Da
  • ChemSpider ID12269790

More details:

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

1-Piperidineethanamine, β-(2-methoxyphenyl)-4-methyl- [ACD/Index Name]
2-(2-Methoxyphenyl)-2-(4-methyl-1-piperidinyl)ethanamin [German] [ACD/IUPAC Name]
2-(2-Methoxyphenyl)-2-(4-methyl-1-piperidinyl)ethanamine [ACD/IUPAC Name]
2-(2-Méthoxyphényl)-2-(4-méthyl-1-pipéridinyl)éthanamine [French] [ACD/IUPAC Name]
2-(2-methoxyphenyl)-2-(4-methylpiperidin-1-yl)ethan-1-amine
2-(2-methoxyphenyl)-2-(4-methylpiperidin-1-yl)ethanamine
889939-85-9 [RN]
2-(2-Methoxy-phenyl)-2-(4-methyl-piperidin-1-yl)-ethylamine
2-(2-METHOXY-PHENYL)-2-(4-METHYL-PIPERIDIN-1-YL)ETHYLAMINE
2-(2-methoxyphenyl)-2-(4-methylpiperidyl)ethylamine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD08443649 [DBID]

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 360.6±32.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 60.6±3.0 kJ/mol
    Flash Point: 171.9±25.1 °C
    Index of Refraction: 1.538
    Molar Refractivity: 75.3±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.50
    ACD/LogD (pH 5.5): -1.64
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): 0.22
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 3.75
    Polar Surface Area: 38 Å2
    Polarizability: 29.9±0.5 10-24cm3
    Surface Tension: 40.0±3.0 dyne/cm
    Molar Volume: 240.7±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) =  2.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  345.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  114.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.2E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000169 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):  1626
       log Kow used: 2.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6150.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.26E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.422E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.55  (KowWin est)
  Log Kaw used:  -8.875  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.425
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7098
   Biowin2 (Non-Linear Model)     :   0.6496
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3618  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3218  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2816
   Biowin6 (MITI Non-Linear Model):   0.0818
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8059
 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):  0.0225 Pa (0.000169 mm Hg)
  Log Koa (Koawin est  ): 11.425
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000133 
       Octanol/air (Koa) model:  0.0653 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00479 
       Mackay model           :  0.0105 
       Octanol/air (Koa) model:  0.839 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 173.8791 E-12 cm3/molecule-sec
      Half-Life =     0.062 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.738 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00766 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.381E+004
      Log Koc:  4.140 

 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 = 1.265 (BCF = 18.42)
       log Kow used: 2.55 (estimated)

 Volatilization from Water:
    Henry LC:  3.26E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.83E+007  hours   (1.179E+006 days)
    Half-Life from Model Lake : 3.088E+008  hours   (1.287E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               3.25  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.14  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       0.000267        1.48         1000       
   Water     15.6            900          1000       
   Soil      84.3            1.8e+003     1000       
   Sediment  0.14            8.1e+003     0          
     Persistence Time: 1.66e+003 hr

    Click to predict properties on the Chemicalize site


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