ChemSpider 2D Image | N-{3-Methoxy-4-[(3-methylbenzyl)oxy]benzyl}-2-(4-morpholinyl)ethanamine | C22H30N2O3

N-{3-Methoxy-4-[(3-methylbenzyl)oxy]benzyl}-2-(4-morpholinyl)ethanamine

  • Molecular FormulaC22H30N2O3
  • Average mass370.485 Da
  • Monoisotopic mass370.225647 Da
  • ChemSpider ID3907090

More details:






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

[3-Methoxy-4-(3-methyl-benzyloxy)-benzyl]-(2-morpholin-4-yl-ethyl)-amine
4-Morpholineethanamine, N-[[3-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methyl]- [ACD/Index Name]
N-{3-Methoxy-4-[(3-methylbenzyl)oxy]benzyl}-2-(4-morpholinyl)ethanamin [German] [ACD/IUPAC Name]
N-{3-Methoxy-4-[(3-methylbenzyl)oxy]benzyl}-2-(4-morpholinyl)ethanamine [ACD/IUPAC Name]
N-{3-Méthoxy-4-[(3-méthylbenzyl)oxy]benzyl}-2-(4-morpholinyl)éthanamine [French] [ACD/IUPAC Name]
({3-METHOXY-4-[(3-METHYLPHENYL)METHOXY]PHENYL}METHYL)[2-(MORPHOLIN-4-YL)ETHYL]AMINE
880809-86-9 [RN]
AC1NG7H0
AGN-PC-0LG2BL
AKOS000751645
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ASN 12423887 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

    Density: 1.1±0.1 g/cm3
    Boiling Point: 510.2±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 78.1±3.0 kJ/mol
    Flash Point: 262.4±28.7 °C
    Index of Refraction: 1.556
    Molar Refractivity: 108.3±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 0
    ACD/LogP: 2.87
    ACD/LogD (pH 5.5): 0.36
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.51
    ACD/LogD (pH 7.4): 2.11
    ACD/BCF (pH 7.4): 11.46
    ACD/KOC (pH 7.4): 84.43
    Polar Surface Area: 43 Å2
    Polarizability: 42.9±0.5 10-24cm3
    Surface Tension: 42.1±3.0 dyne/cm
    Molar Volume: 337.1±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) =  2.75
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  469.30  (Adapted Stein & Brown method)
        Melting Pt (deg C):  198.26  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  2.43E-009  (Modified Grain method)
        Subcooled liquid VP: 1.62E-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):  214.2
           log Kow used: 2.75 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  265.33 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Aliphatic Amines
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   1.89E-015  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  5.530E-012 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  2.75  (KowWin est)
      Log Kaw used:  -13.112  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  15.862
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.4909
       Biowin2 (Non-Linear Model)     :   0.1517
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   1.9503  (months      )
       Biowin4 (Primary Survey Model) :   3.1445  (weeks       )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.1160
       Biowin6 (MITI Non-Linear Model):   0.0174
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -1.5248
     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):  2.16E-005 Pa (1.62E-007 mm Hg)
      Log Koa (Koawin est  ): 15.862
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.139 
           Octanol/air (Koa) model:  1.79E+003 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.834 
           Mackay model           :  0.917 
           Octanol/air (Koa) model:  1 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 299.4059 E-12 cm3/molecule-sec
          Half-Life =     0.036 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =    25.721 Min
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.876 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  3.109E+004
          Log Koc:  4.493 
    
     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 = 1.414 (BCF = 25.95)
           log Kow used: 2.75 (estimated)
    
     Volatilization from Water:
        Henry LC:  1.89E-015 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 5.963E+011  hours   (2.484E+010 days)
        Half-Life from Model Lake : 6.505E+012  hours   (2.71E+011 days)
    
     Removal In Wastewater Treatment:
        Total removal:               4.05  percent
        Total biodegradation:        0.11  percent
        Total sludge adsorption:     3.94  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       8.25e-008       0.857        1000       
       Water     12.2            1.44e+003    1000       
       Soil      87.6            2.88e+003    1000       
       Sediment  0.174           1.3e+004     0          
         Persistence Time: 2.55e+003 hr
    
    
    
    
                        

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