ChemSpider 2D Image | 2-[2-Methoxy-4-({[2-(4-morpholinyl)ethyl]amino}methyl)phenoxy]-N-(2-methyl-2-propanyl)acetamide | C20H33N3O4

2-[2-Methoxy-4-({[2-(4-morpholinyl)ethyl]amino}methyl)phenoxy]-N-(2-methyl-2-propanyl)acetamide

  • Molecular FormulaC20H33N3O4
  • Average mass379.494 Da
  • Monoisotopic mass379.247101 Da
  • ChemSpider ID2246446

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

2-[2-Methoxy-4-({[2-(4-morpholinyl)ethyl]amino}methyl)phenoxy]-N-(2-methyl-2-propanyl)acetamid [German] [ACD/IUPAC Name]
2-[2-Methoxy-4-({[2-(4-morpholinyl)ethyl]amino}methyl)phenoxy]-N-(2-methyl-2-propanyl)acetamide [ACD/IUPAC Name]
2-[2-Méthoxy-4-({[2-(4-morpholinyl)éthyl]amino}méthyl)phénoxy]-N-(2-méthyl-2-propanyl)acétamide [French] [ACD/IUPAC Name]
Acetamide, N-(1,1-dimethylethyl)-2-[2-methoxy-4-[[[2-(4-morpholinyl)ethyl]amino]methyl]phenoxy]- [ACD/Index Name]
774552-65-7 [RN]
AC1MHASP
AGN-PC-0KN8JP
AKOS001479451
CHEMBL1617439
HGIZNQNQWAUWBZ-UHFFFAOYSA-N
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-465/42888172 [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: 559.3±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 84.2±3.0 kJ/mol
    Flash Point: 292.0±30.1 °C
    Index of Refraction: 1.519
    Molar Refractivity: 105.8±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 2
    #Freely Rotating Bonds: 10
    #Rule of 5 Violations: 0
    ACD/LogP: 0.86
    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): 0.15
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 7.82
    Polar Surface Area: 72 Å2
    Polarizability: 41.9±0.5 10-24cm3
    Surface Tension: 40.0±3.0 dyne/cm
    Molar Volume: 348.7±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) =  0.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  516.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  220.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.75E-011  (Modified Grain method)
    Subcooled liquid VP: 1.07E-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):  830.6
       log Kow used: 0.81 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.3945e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.17E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.260E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.81  (KowWin est)
  Log Kaw used:  -17.320  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.130
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4581
   Biowin2 (Non-Linear Model)     :   0.1888
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7389  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.2520  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3155
   Biowin6 (MITI Non-Linear Model):   0.0398
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8788
 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):  1.43E-006 Pa (1.07E-008 mm Hg)
  Log Koa (Koawin est  ): 18.130
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.1 
       Octanol/air (Koa) model:  3.31E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.987 
       Mackay model           :  0.994 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 291.1988 E-12 cm3/molecule-sec
      Half-Life =     0.037 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.446 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.991 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2290
      Log Koc:  3.360 

 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: 0.81 (estimated)

 Volatilization from Water:
    Henry LC:  1.17E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.748E+015  hours   (4.062E+014 days)
    Half-Life from Model Lake : 1.063E+017  hours   (4.431E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       1.19e-010       0.882        1000       
   Water     49.3            4.32e+003    1000       
   Soil      50.6            8.64e+003    1000       
   Sediment  0.104           3.89e+004    0          
     Persistence Time: 1.63e+003 hr

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