ChemSpider 2D Image | N'-[2-(morpholin-4-yl)ethyl]-N-(oxolan-2-ylmethyl)ethanediamide | C13H23N3O4

N'-[2-(morpholin-4-yl)ethyl]-N-(oxolan-2-ylmethyl)ethanediamide

  • Molecular FormulaC13H23N3O4
  • Average mass285.339 Da
  • Monoisotopic mass285.168854 Da
  • ChemSpider ID3001327

More details:

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

Ethanediamide, N1-[2-(4-morpholinyl)ethyl]-N2-[(tetrahydro-2-furanyl)methyl]- [ACD/Index Name]
N-[2-(4-Morpholinyl)ethyl]-N'-(tetrahydro-2-furanylmethyl)ethandiamid [German] [ACD/IUPAC Name]
N-[2-(4-Morpholinyl)ethyl]-N'-(tetrahydro-2-furanylmethyl)ethanediamide [ACD/IUPAC Name]
N-[2-(4-Morpholinyl)éthyl]-N'-(tétrahydro-2-furanylméthyl)éthanediamide [French] [ACD/IUPAC Name]
N'-[2-(morpholin-4-yl)ethyl]-N-(oxolan-2-ylmethyl)ethanediamide
N-[2-(morpholin-4-yl)ethyl]-N'-(tetrahydrofuran-2-ylmethyl)ethanediamide
N'-[2-(morpholin-4-yl)ethyl]-N-[(oxolan-2-yl)methyl]ethanediamide
332147-24-7 [RN]
N-(2-morpholin-4-ylethyl)-N'-(oxolan-2-ylmethyl)oxamide
N-(2-Morpholin-4-yl-ethyl)-N'-(tetrahydro-furan-2-ylmethyl)-oxalamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MLS000588861 [DBID]
SMR000212487 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.505
    Molar Refractivity: 72.2±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 2
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: -1.53
    ACD/LogD (pH 5.5): -1.87
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -1.09
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 5.93
    Polar Surface Area: 80 Å2
    Polarizability: 28.6±0.5 10-24cm3
    Surface Tension: 43.1±3.0 dyne/cm
    Molar Volume: 243.3±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) =  -1.68

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  501.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  213.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.53E-010  (Modified Grain method)
    Subcooled liquid VP: 2.54E-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):  2.004e+004
       log Kow used: -1.68 (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 :   5.27E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.740E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.68  (KowWin est)
  Log Kaw used:  -16.667  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.987
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1320
   Biowin2 (Non-Linear Model)     :   0.0086
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1880  (months      )
   Biowin4 (Primary Survey Model) :   3.5394  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3334
   Biowin6 (MITI Non-Linear Model):   0.1016
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.6117
 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):  3.39E-006 Pa (2.54E-008 mm Hg)
  Log Koa (Koawin est  ): 14.987
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.886 
       Octanol/air (Koa) model:  238 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.97 
       Mackay model           :  0.986 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 191.3444 E-12 cm3/molecule-sec
      Half-Life =     0.056 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.671 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.978 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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: -1.68 (estimated)

 Volatilization from Water:
    Henry LC:  5.27E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.877E+015  hours   (7.82E+013 days)
    Half-Life from Model Lake : 2.047E+016  hours   (8.53E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       3.07e-010       1.34         1000       
   Water     49.5            1.44e+003    1000       
   Soil      50.4            2.88e+003    1000       
   Sediment  0.0962          1.3e+004     0          
     Persistence Time: 1.17e+003 hr

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