ChemSpider 2D Image | N-[3-(4-Morpholinyl)propyl]-N'-(2-phenylethyl)ethanediamide | C17H25N3O3

N-[3-(4-Morpholinyl)propyl]-N'-(2-phenylethyl)ethanediamide

  • Molecular FormulaC17H25N3O3
  • Average mass319.399 Da
  • Monoisotopic mass319.189606 Da
  • ChemSpider ID2374088

More details:

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

Ethanediamide, N1-[3-(4-morpholinyl)propyl]-N2-(2-phenylethyl)- [ACD/Index Name]
N-[3-(4-Morpholinyl)propyl]-N'-(2-phenylethyl)ethandiamid [German] [ACD/IUPAC Name]
N-[3-(4-Morpholinyl)propyl]-N'-(2-phenylethyl)ethanediamide [ACD/IUPAC Name]
N-[3-(4-Morpholinyl)propyl]-N'-(2-phényléthyl)éthanediamide [French] [ACD/IUPAC Name]
404361-54-2 [RN]
N-(3-morpholin-4-ylpropyl)-N'-(2-phenylethyl)oxamide
N-(3-Morpholin-4-yl-propyl)-N'-phenethyl-oxalamide
N-[3-(morpholin-4-yl)propyl]-N'-(2-phenylethyl)ethanediamide
N`-[3-(MORPHOLIN-4-YL)PROPYL]-N-(2-PHENYLETHYL)ETHANEDIAMIDE
N1-[3-(4-morpholinyl)propyl]-N2-(2-phenylethyl)ethanediamide

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

BAS 00853568 [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:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.537
    Molar Refractivity: 87.8±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 0.88
    ACD/LogD (pH 5.5): -0.63
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 2.09
    ACD/LogD (pH 7.4): 0.77
    ACD/BCF (pH 7.4): 2.06
    ACD/KOC (pH 7.4): 52.42
    Polar Surface Area: 71 Å2
    Polarizability: 34.8±0.5 10-24cm3
    Surface Tension: 45.0±3.0 dyne/cm
    Molar Volume: 281.2±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) =  0.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  543.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  232.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.24E-011  (Modified Grain method)
    Subcooled liquid VP: 2.15E-009 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):  3642
       log Kow used: 0.48 (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 :   4.93E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.431E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.48  (KowWin est)
  Log Kaw used:  -14.696  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.176
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6459
   Biowin2 (Non-Linear Model)     :   0.6410
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0686  (months      )
   Biowin4 (Primary Survey Model) :   3.4364  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1938
   Biowin6 (MITI Non-Linear Model):   0.0612
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.3886
 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):  2.87E-007 Pa (2.15E-009 mm Hg)
  Log Koa (Koawin est  ): 15.176
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  10.5 
       Octanol/air (Koa) model:  368 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 179.3303 E-12 cm3/molecule-sec
      Half-Life =     0.060 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.716 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  209.9
      Log Koc:  2.322 

 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: 0.48 (estimated)

 Volatilization from Water:
    Henry LC:  4.93E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.122E+013  hours   (8.844E+011 days)
    Half-Life from Model Lake : 2.315E+014  hours   (9.648E+012 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       3.56e-007       1.43         1000       
   Water     47.4            1.44e+003    1000       
   Soil      52.5            2.88e+003    1000       
   Sediment  0.0949          1.3e+004     0          
     Persistence Time: 1.21e+003 hr

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