ChemSpider 2D Image | 2-[2-Methoxy-4-({[2-(4-morpholinyl)ethyl]amino}methyl)phenoxy]-1-(1-piperidinyl)ethanone | C21H33N3O4

2-[2-Methoxy-4-({[2-(4-morpholinyl)ethyl]amino}methyl)phenoxy]-1-(1-piperidinyl)ethanone

  • Molecular FormulaC21H33N3O4
  • Average mass391.504 Da
  • Monoisotopic mass391.247101 Da
  • ChemSpider ID2257563

More details:

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

2-[2-Methoxy-4-({[2-(4-morpholinyl)ethyl]amino}methyl)phenoxy]-1-(1-piperidinyl)ethanon [German] [ACD/IUPAC Name]
2-[2-Methoxy-4-({[2-(4-morpholinyl)ethyl]amino}methyl)phenoxy]-1-(1-piperidinyl)ethanone [ACD/IUPAC Name]
2-[2-Méthoxy-4-({[2-(4-morpholinyl)éthyl]amino}méthyl)phénoxy]-1-(1-pipéridinyl)éthanone [French] [ACD/IUPAC Name]
Ethanone, 2-[2-methoxy-4-[[[2-(4-morpholinyl)ethyl]amino]methyl]phenoxy]-1-(1-piperidinyl)- [ACD/Index Name]
[3-methoxy-4-(2-oxo-2-piperidin-1-ylethoxy)benzyl](2-morpholin-4-ylethyl)amine
2-[2-METHOXY-4-({[2-(MORPHOLIN-4-YL)ETHYL]AMINO}METHYL)PHENOXY]-1-(PIPERIDIN-1-YL)ETHAN-1-ONE
2-[2-methoxy-4-({[2-(morpholin-4-yl)ethyl]amino}methyl)phenoxy]-1-(piperidin-1-yl)ethanone
2-[2-methoxy-4-[(2-morpholin-4-ylethylamino)methyl]phenoxy]-1-piperidin-1-ylethanone
2-{2-Methoxy-4-[(2-morpholin-4-yl-ethylamino)-methyl]-phenoxy}-1-piperidin-1-yl-ethanone
775294-13-8 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AP-970/42897058 [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: 570.7±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 85.6±3.0 kJ/mol
    Flash Point: 299.0±30.1 °C
    Index of Refraction: 1.542
    Molar Refractivity: 108.2±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 0
    ACD/LogP: 0.69
    ACD/LogD (pH 5.5): -1.79
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -0.01
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 6.28
    Polar Surface Area: 63 Å2
    Polarizability: 42.9±0.5 10-24cm3
    Surface Tension: 44.7±3.0 dyne/cm
    Molar Volume: 343.9±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):  506.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  215.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.77E-010  (Modified Grain method)
    Subcooled liquid VP: 1.89E-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):  1209
       log Kow used: 0.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.8193e+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 :   1.13E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.542E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.53  (KowWin est)
  Log Kaw used:  -17.335  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.865
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6363
   Biowin2 (Non-Linear Model)     :   0.5237
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9245  (months      )
   Biowin4 (Primary Survey Model) :   3.3881  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3096
   Biowin6 (MITI Non-Linear Model):   0.0571
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9059
 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):  2.52E-006 Pa (1.89E-008 mm Hg)
  Log Koa (Koawin est  ): 17.865
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.19 
       Octanol/air (Koa) model:  1.8E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.977 
       Mackay model           :  0.99 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 313.8564 E-12 cm3/molecule-sec
      Half-Life =     0.034 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.537 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.983 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5103
      Log Koc:  3.708 

 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:  1.13E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.025E+016  hours   (4.272E+014 days)
    Half-Life from Model Lake : 1.118E+017  hours   (4.66E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       8.56e-011       0.818        1000       
   Water     47.1            1.44e+003    1000       
   Soil      52.8            2.88e+003    1000       
   Sediment  0.0947          1.3e+004     0          
     Persistence Time: 1.21e+003 hr

    Click to predict properties on the Chemicalize site


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