ChemSpider 2D Image | 1-{2-[(2-Chlorobenzyl)oxy]-3-methoxyphenyl}-N-(4-piperidinylmethyl)methanamine | C21H27ClN2O2

1-{2-[(2-Chlorobenzyl)oxy]-3-methoxyphenyl}-N-(4-piperidinylmethyl)methanamine

  • Molecular FormulaC21H27ClN2O2
  • Average mass374.904 Da
  • Monoisotopic mass374.176117 Da
  • ChemSpider ID11866427

More details:

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

1-{2-[(2-Chlorbenzyl)oxy]-3-methoxyphenyl}-N-(4-piperidinylmethyl)methanamin [German] [ACD/IUPAC Name]
1-{2-[(2-Chlorobenzyl)oxy]-3-methoxyphenyl}-N-(4-piperidinylmethyl)methanamine [ACD/IUPAC Name]
1-{2-[(2-Chlorobenzyl)oxy]-3-méthoxyphényl}-N-(4-pipéridinylméthyl)méthanamine [French] [ACD/IUPAC Name]
4-Piperidinemethanamine, N-[[2-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]- [ACD/Index Name]
({2-[(2-CHLOROPHENYL)METHOXY]-3-METHOXYPHENYL}METHYL)(PIPERIDIN-4-YLMETHYL)AMINE
({2-[(2-CHLOROPHENYL)METHOXY]-3-METHOXYPHENYL}METHYL)[(PIPERIDIN-4-YL)METHYL]AMINE
[2-(2-Chloro-benzyloxy)-3-methoxy-benzyl]-piperidin-4-ylmethyl-amine
1-{2-[(2-chlorobenzyl)oxy]-3-methoxyphenyl}-N-(piperidin-4-ylmethyl)methanamine
924866-20-6 [RN]
AGN-PC-00R7K0
More...

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 495.2±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 76.3±3.0 kJ/mol
    Flash Point: 253.3±27.3 °C
    Index of Refraction: 1.559
    Molar Refractivity: 106.6±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 3.98
    ACD/LogD (pH 5.5): -0.34
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): 0.03
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 43 Å2
    Polarizability: 42.2±0.5 10-24cm3
    Surface Tension: 41.6±3.0 dyne/cm
    Molar Volume: 330.2±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) =  4.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  475.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  200.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.62E-009  (Modified Grain method)
    Subcooled liquid VP: 1.17E-007 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):  9.361
       log Kow used: 4.31 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  14.713 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.69E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.537E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.31  (KowWin est)
  Log Kaw used:  -11.449  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.759
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9581
   Biowin2 (Non-Linear Model)     :   0.9157
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0967  (months      )
   Biowin4 (Primary Survey Model) :   3.3823  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1473
   Biowin6 (MITI Non-Linear Model):   0.0101
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0324
 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):  1.56E-005 Pa (1.17E-007 mm Hg)
  Log Koa (Koawin est  ): 15.759
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.192 
       Octanol/air (Koa) model:  1.41E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.874 
       Mackay model           :  0.939 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 227.5936 E-12 cm3/molecule-sec
      Half-Life =     0.047 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.564 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.907 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.297E+005
      Log Koc:  5.633 

 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 = 2.616 (BCF = 412.6)
       log Kow used: 4.31 (estimated)

 Volatilization from Water:
    Henry LC:  8.69E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.305E+010  hours   (5.436E+008 days)
    Half-Life from Model Lake : 1.423E+011  hours   (5.93E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              45.81  percent
    Total biodegradation:        0.44  percent
    Total sludge adsorption:    45.36  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       4.37e-006       1.13         1000       
   Water     8.04            1.44e+003    1000       
   Soil      86.9            2.88e+003    1000       
   Sediment  5.09            1.3e+004     0          
     Persistence Time: 3.01e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement