ChemSpider 2D Image | 2-(2-Methoxyphenoxy)-N-[3-(4-morpholinyl)propyl]butanamide | C18H28N2O4

2-(2-Methoxyphenoxy)-N-[3-(4-morpholinyl)propyl]butanamide

  • Molecular FormulaC18H28N2O4
  • Average mass336.426 Da
  • Monoisotopic mass336.204895 Da
  • ChemSpider ID4999459

More details:






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

2-(2-Methoxyphenoxy)-N-[3-(4-morpholinyl)propyl]butanamid [German] [ACD/IUPAC Name]
2-(2-Methoxyphenoxy)-N-[3-(4-morpholinyl)propyl]butanamide [ACD/IUPAC Name]
2-(2-Méthoxyphénoxy)-N-[3-(4-morpholinyl)propyl]butanamide [French] [ACD/IUPAC Name]
Butanamide, 2-(2-methoxyphenoxy)-N-[3-(4-morpholinyl)propyl]- [ACD/Index Name]
2-(2-methoxyphenoxy)-N-(3-morpholin-4-ylpropyl)butanamide
2-(2-Methoxy-phenoxy)-N-(3-morpholin-4-yl-propyl)-butyramide
2-(2-methoxyphenoxy)-N-[3-(morpholin-4-yl)propyl]butanamide
879034-56-7 [RN]

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

ASN 14217453 [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: 524.1±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 79.8±3.0 kJ/mol
    Flash Point: 270.8±30.1 °C
    Index of Refraction: 1.515
    Molar Refractivity: 92.6±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 0
    ACD/LogP: 1.70
    ACD/LogD (pH 5.5): -0.31
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 2.89
    ACD/LogD (pH 7.4): 1.13
    ACD/BCF (pH 7.4): 3.86
    ACD/KOC (pH 7.4): 80.83
    Polar Surface Area: 60 Å2
    Polarizability: 36.7±0.5 10-24cm3
    Surface Tension: 39.8±3.0 dyne/cm
    Molar Volume: 307.4±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) =  1.31
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  475.92  (Adapted Stein & Brown method)
        Melting Pt (deg C):  201.35  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  1.52E-009  (Modified Grain method)
        Subcooled liquid VP: 1.11E-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):  572.2
           log Kow used: 1.31 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  17307 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Aliphatic Amines
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   4.70E-016  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  1.176E-012 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  1.31  (KowWin est)
      Log Kaw used:  -13.716  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  15.026
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.5087
       Biowin2 (Non-Linear Model)     :   0.4420
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.0218  (months      )
       Biowin4 (Primary Survey Model) :   3.4243  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.4046
       Biowin6 (MITI Non-Linear Model):   0.1797
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -1.7907
     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):  1.48E-005 Pa (1.11E-007 mm Hg)
      Log Koa (Koawin est  ): 15.026
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.203 
           Octanol/air (Koa) model:  261 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.88 
           Mackay model           :  0.942 
           Octanol/air (Koa) model:  1 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 197.2838 E-12 cm3/molecule-sec
          Half-Life =     0.054 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     0.651 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.911 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  1018
          Log Koc:  3.008 
    
     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 = 0.306 (BCF = 2.024)
           log Kow used: 1.31 (estimated)
    
     Volatilization from Water:
        Henry LC:  4.7E-016 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 2.285E+012  hours   (9.52E+010 days)
        Half-Life from Model Lake : 2.493E+013  hours   (1.039E+012 days)
    
     Removal In Wastewater Treatment:
        Total removal:               1.93  percent
        Total biodegradation:        0.09  percent
        Total sludge adsorption:     1.84  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       5.37e-008       1.3          1000       
       Water     38.5            1.44e+003    1000       
       Soil      61.4            2.88e+003    1000       
       Sediment  0.0902          1.3e+004     0          
         Persistence Time: 1.39e+003 hr
    
    
    
    
                        

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