ChemSpider 2D Image | Ethyl N-{[2-(4-morpholinyl)ethyl]carbamoyl}-beta-alaninate | C12H23N3O4

Ethyl N-{[2-(4-morpholinyl)ethyl]carbamoyl}-β-alaninate

  • Molecular FormulaC12H23N3O4
  • Average mass273.329 Da
  • Monoisotopic mass273.168854 Da
  • ChemSpider ID12921848

More details:

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

Ethyl N-{[2-(4-morpholinyl)ethyl]carbamoyl}-β-alaninate [ACD/IUPAC Name]
Ethyl-N-{[2-(4-morpholinyl)ethyl]carbamoyl}-β-alaninat [German] [ACD/IUPAC Name]
N-{[2-(4-Morpholinyl)éthyl]carbamoyl}-β-alaninate d'éthyle [French] [ACD/IUPAC Name]
β-Alanine, N-[[[2-(4-morpholinyl)ethyl]amino]carbonyl]-, ethyl ester [ACD/Index Name]
3-[3-(2-Morpholin-4-yl-ethyl)-ureido]-propionic acid ethyl ester
925641-03-8 [RN]
ETHYL 3-({[2-(MORPHOLIN-4-YL)ETHYL]CARBAMOYL}AMINO)PROPANOATE
ethyl 3-(2-morpholin-4-ylethylcarbamoylamino)propanoate
ethyl 3-(3-(2-morpholinoethyl)ureido)propanoate
ethyl N-{[2-(morpholin-4-yl)ethyl]carbamoyl}-β-alaninate
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.1±0.1 g/cm3
    Boiling Point: 472.2±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 73.5±3.0 kJ/mol
    Flash Point: 239.4±27.3 °C
    Index of Refraction: 1.485
    Molar Refractivity: 69.7±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 2
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: -0.46
    ACD/LogD (pH 5.5): -1.34
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.32
    ACD/LogD (pH 7.4): -0.25
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 16.30
    Polar Surface Area: 80 Å2
    Polarizability: 27.6±0.5 10-24cm3
    Surface Tension: 40.8±3.0 dyne/cm
    Molar Volume: 243.4±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) =  -0.79

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  400.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  159.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.28E-007  (Modified Grain method)
    Subcooled liquid VP: 7.94E-006 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):  4053
       log Kow used: -0.79 (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
       Esters
       Neutral Organics
       Ureas(substituted)

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.33E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.911E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.79  (KowWin est)
  Log Kaw used:  -14.866  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.076
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2390
   Biowin2 (Non-Linear Model)     :   0.0798
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4719  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3846  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4857
   Biowin6 (MITI Non-Linear Model):   0.3202
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7538
 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):  0.00106 Pa (7.94E-006 mm Hg)
  Log Koa (Koawin est  ): 14.076
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00283 
       Octanol/air (Koa) model:  29.2 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0929 
       Mackay model           :  0.185 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 164.9412 E-12 cm3/molecule-sec
      Half-Life =     0.065 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.778 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.139 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  25.66
      Log Koc:  1.409 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  5.821E-002  L/mol-sec
  Kb Half-Life at pH 8:     137.810  days   
  Kb Half-Life at pH 7:       3.773  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -0.79 (estimated)

 Volatilization from Water:
    Henry LC:  3.33E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.907E+013  hours   (1.211E+012 days)
    Half-Life from Model Lake : 3.171E+014  hours   (1.321E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       5.26e-010       1.56         1000       
   Water     46.3            900          1000       
   Soil      53.6            1.8e+003     1000       
   Sediment  0.0891          8.1e+003     0          
     Persistence Time: 974 hr

    Click to predict properties on the Chemicalize site


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