ChemSpider 2D Image | Ethyl 2-((2-((tert-butoxycarbonyl)amino)ethyl)amino)acetate | C11H22N2O4

Ethyl 2-((2-((tert-butoxycarbonyl)amino)ethyl)amino)acetate

  • Molecular FormulaC11H22N2O4
  • Average mass246.303 Da
  • Monoisotopic mass246.157959 Da
  • ChemSpider ID3524366

More details:

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

72648-80-7 [RN]
Ethyl 2-((2-((tert-butoxycarbonyl)amino)ethyl)amino)acetate
Ethyl N-[2-({[(2-methyl-2-propanyl)oxy]carbonyl}amino)ethyl]glycinate [ACD/IUPAC Name]
Ethyl-N-[2-({[(2-methyl-2-propanyl)oxy]carbonyl}amino)ethyl]glycinat [German] [ACD/IUPAC Name]
Glycine, N-[2-[[(1,1-dimethylethoxy)carbonyl]amino]ethyl]-, ethyl ester [ACD/Index Name]
N-[2-({[(2-Méthyl-2-propanyl)oxy]carbonyl}amino)éthyl]glycinate d'éthyle [French] [ACD/IUPAC Name]
(2-TERT-BUTOXY CARBONYLAMINO-ETHYLAMINO)ACETIC ACID ETHYL ESTER
[72648-80-7] [RN]
ethyl 2-({2-[(tert-butoxycarbonyl)amino]ethyl}amino)acetate
ethyl 2-[(2-{[(tert-butoxy)carbonyl]amino}ethyl)amino]acetate
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.0±0.1 g/cm3
    Boiling Point: 352.0±27.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 59.7±3.0 kJ/mol
    Flash Point: 166.7±23.7 °C
    Index of Refraction: 1.455
    Molar Refractivity: 63.7±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 0
    ACD/LogP: 1.71
    ACD/LogD (pH 5.5): 0.08
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 7.07
    ACD/LogD (pH 7.4): 1.25
    ACD/BCF (pH 7.4): 5.02
    ACD/KOC (pH 7.4): 104.44
    Polar Surface Area: 77 Å2
    Polarizability: 25.3±0.5 10-24cm3
    Surface Tension: 34.8±3.0 dyne/cm
    Molar Volume: 234.8±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) =  0.84

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  289.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  29.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00309  (Modified Grain method)
    Subcooled liquid VP: 0.00336 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):  4.884e+004
       log Kow used: 0.84 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.4915e+005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Esters

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.84E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.050E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.84  (KowWin est)
  Log Kaw used:  -9.804  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.644
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8539
   Biowin2 (Non-Linear Model)     :   0.9818
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5607  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8048  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5798
   Biowin6 (MITI Non-Linear Model):   0.5474
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6367
 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):  0.448 Pa (0.00336 mm Hg)
  Log Koa (Koawin est  ): 10.644
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.7E-006 
       Octanol/air (Koa) model:  0.0108 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000242 
       Mackay model           :  0.000535 
       Octanol/air (Koa) model:  0.464 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  89.8564 E-12 cm3/molecule-sec
      Half-Life =     0.119 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.428 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000389 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  123.1
      Log Koc:  2.090 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.548E+000  L/mol-sec
  Kb Half-Life at pH 8:       5.182  days   
  Kb Half-Life at pH 7:      51.818  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.84 (estimated)

 Volatilization from Water:
    Henry LC:  3.84E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.393E+008  hours   (9.97E+006 days)
    Half-Life from Model Lake :  2.61E+009  hours   (1.088E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       5.08e-005       2.86         1000       
   Water     42.2            900          1000       
   Soil      57.7            1.8e+003     1000       
   Sediment  0.0866          8.1e+003     0          
     Persistence Time: 1.03e+003 hr

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