ChemSpider 2D Image | N-{3-[(2-Chlorobenzyl)oxy]benzyl}-3-(4-morpholinyl)-1-propanamine | C21H27ClN2O2

N-{3-[(2-Chlorobenzyl)oxy]benzyl}-3-(4-morpholinyl)-1-propanamine

  • Molecular FormulaC21H27ClN2O2
  • Average mass374.904 Da
  • Monoisotopic mass374.176117 Da
  • ChemSpider ID3909380

More details:

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

4-Morpholinepropanamine, N-[[3-[(2-chlorophenyl)methoxy]phenyl]methyl]- [ACD/Index Name]
N-{3-[(2-Chlorbenzyl)oxy]benzyl}-3-(4-morpholinyl)-1-propanamin [German] [ACD/IUPAC Name]
N-{3-[(2-Chlorobenzyl)oxy]benzyl}-3-(4-morpholinyl)-1-propanamine [ACD/IUPAC Name]
N-{3-[(2-Chlorobenzyl)oxy]benzyl}-3-(4-morpholinyl)-1-propanamine [French] [ACD/IUPAC Name]
({3-[(2-CHLOROPHENYL)METHOXY]PHENYL}METHYL)[3-(MORPHOLIN-4-YL)PROPYL]AMINE
[3-(2-Chloro-benzyloxy)-benzyl]-(3-morpholin-4-yl-propyl)-amine
893612-44-7 [RN]
AC1NGCRQ
AGN-PC-0LG3VI
AKOS001482151
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.2±0.1 g/cm3
    Boiling Point: 515.6±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 78.8±3.0 kJ/mol
    Flash Point: 265.6±30.1 °C
    Index of Refraction: 1.568
    Molar Refractivity: 106.4±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 0
    ACD/LogP: 3.66
    ACD/LogD (pH 5.5): -0.17
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): 1.80
    ACD/BCF (pH 7.4): 4.69
    ACD/KOC (pH 7.4): 29.72
    Polar Surface Area: 34 Å2
    Polarizability: 42.2±0.5 10-24cm3
    Surface Tension: 44.3±3.0 dyne/cm
    Molar Volume: 325.3±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) =  3.77

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  464.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  195.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.5E-009  (Modified Grain method)
    Subcooled liquid VP: 2.16E-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):  26.86
       log Kow used: 3.77 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  112.92 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.85E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.428E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.77  (KowWin est)
  Log Kaw used:  -11.934  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.704
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1198
   Biowin2 (Non-Linear Model)     :   0.0013
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8669  (months      )
   Biowin4 (Primary Survey Model) :   2.9641  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0704
   Biowin6 (MITI Non-Linear Model):   0.0042
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7232
 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):  2.88E-005 Pa (2.16E-007 mm Hg)
  Log Koa (Koawin est  ): 15.704
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.104 
       Octanol/air (Koa) model:  1.24E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.79 
       Mackay model           :  0.893 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 296.0891 E-12 cm3/molecule-sec
      Half-Life =     0.036 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.009 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.841 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.056E+004
      Log Koc:  4.906 

 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 = 2.203 (BCF = 159.5)
       log Kow used: 3.77 (estimated)

 Volatilization from Water:
    Henry LC:  2.85E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.978E+010  hours   (1.657E+009 days)
    Half-Life from Model Lake : 4.339E+011  hours   (1.808E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              20.77  percent
    Total biodegradation:        0.25  percent
    Total sludge adsorption:    20.52  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       8.54e-007       0.867        1000       
   Water     8.78            1.44e+003    1000       
   Soil      89.7            2.88e+003    1000       
   Sediment  1.49            1.3e+004     0          
     Persistence Time: 2.88e+003 hr

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