ChemSpider 2D Image | 2-[2-Methoxy-4-({[3-(4-morpholinyl)propyl]amino}methyl)phenoxy]acetamide | C17H27N3O4

2-[2-Methoxy-4-({[3-(4-morpholinyl)propyl]amino}methyl)phenoxy]acetamide

  • Molecular FormulaC17H27N3O4
  • Average mass337.414 Da
  • Monoisotopic mass337.200165 Da
  • ChemSpider ID2413638

More details:

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

2-[2-Methoxy-4-({[3-(4-morpholinyl)propyl]amino}methyl)phenoxy]acetamid [German] [ACD/IUPAC Name]
2-[2-Methoxy-4-({[3-(4-morpholinyl)propyl]amino}methyl)phenoxy]acetamide [ACD/IUPAC Name]
2-[2-Méthoxy-4-({[3-(4-morpholinyl)propyl]amino}méthyl)phénoxy]acétamide [French] [ACD/IUPAC Name]
Acetamide, 2-[2-methoxy-4-[[[3-(4-morpholinyl)propyl]amino]methyl]phenoxy]- [ACD/Index Name]
2-(2-methoxy-4-{[(3-morpholin-4-ylpropyl)amino]methyl}phenoxy)acetamide
2-[2-methoxy-4-({[3-(morpholin-4-yl)propyl]amino}methyl)phenoxy]acetamide
2-[2-methoxy-4-[(3-morpholin-4-ylpropylamino)methyl]phenoxy]acetamide
2-{2-Methoxy-4-[(3-morpholin-4-yl-propylamino)-methyl]-phenoxy}-acetamide
875005-87-1 [RN]
Benzoic acid, 4-(aminomethyl)- (9CI) [ACD/Index Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 12415311 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 543.0±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 82.1±3.0 kJ/mol
    Flash Point: 282.2±30.1 °C
    Index of Refraction: 1.537
    Molar Refractivity: 91.8±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 3
    #Freely Rotating Bonds: 10
    #Rule of 5 Violations: 0
    ACD/LogP: -0.14
    ACD/LogD (pH 5.5): -3.83
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -1.67
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 86 Å2
    Polarizability: 36.4±0.5 10-24cm3
    Surface Tension: 45.1±3.0 dyne/cm
    Molar Volume: 294.0±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) =  -0.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  496.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  211.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.53E-010  (Modified Grain method)
    Subcooled liquid VP: 3.34E-008 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):  1015
       log Kow used: -0.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.03E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.544E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.53  (KowWin est)
  Log Kaw used:  -17.907  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.377
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6621
   Biowin2 (Non-Linear Model)     :   0.7032
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0440  (months      )
   Biowin4 (Primary Survey Model) :   3.4661  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4213
   Biowin6 (MITI Non-Linear Model):   0.1196
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2799
 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):  4.45E-006 Pa (3.34E-008 mm Hg)
  Log Koa (Koawin est  ): 17.377
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.674 
       Octanol/air (Koa) model:  5.85E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.961 
       Mackay model           :  0.982 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 288.6100 E-12 cm3/molecule-sec
      Half-Life =     0.037 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.683 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.971 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  715
      Log Koc:  2.854 

 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 = 0.500 (BCF = 3.162)
       log Kow used: -0.53 (estimated)

 Volatilization from Water:
    Henry LC:  3.03E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.549E+016  hours   (1.479E+015 days)
    Half-Life from Model Lake : 3.872E+017  hours   (1.613E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       1.33e-011       0.889        1000       
   Water     49.3            1.44e+003    1000       
   Soil      50.6            2.88e+003    1000       
   Sediment  0.096           1.3e+004     0          
     Persistence Time: 1.17e+003 hr

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