ChemSpider 2D Image | N-[2-({[(2-Methyl-2-propanyl)oxy]carbonyl}amino)ethyl]glycine | C9H18N2O4

N-[2-({[(2-Methyl-2-propanyl)oxy]carbonyl}amino)ethyl]glycine

  • Molecular FormulaC9H18N2O4
  • Average mass218.250 Da
  • Monoisotopic mass218.126663 Da
  • ChemSpider ID8010114

More details:

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

Glycine, N-[2-[[(1,1-dimethylethoxy)carbonyl]amino]ethyl]- [ACD/Index Name]
N-[2-({[(2-Methyl-2-propanyl)oxy]carbonyl}amino)ethyl]glycin [German] [ACD/IUPAC Name]
N-[2-({[(2-Methyl-2-propanyl)oxy]carbonyl}amino)ethyl]glycine [ACD/IUPAC Name]
N-[2-({[(2-Méthyl-2-propanyl)oxy]carbonyl}amino)éthyl]glycine [French] [ACD/IUPAC Name]
({2-[(TERT-BUTOXYCARBONYL)AMINO]ETHYL}AMINO)ACETIC ACID
(N'-Boc-2'-aminoethyl)glycine
2-((2-((tert-butoxycarbonyl)amino)ethyl)amino)acetic acid
2-({2-[(tert-butoxycarbonyl)amino]ethyl}amino)acetic acid
2-[(2-{[(tert-butoxy)carbonyl]amino}ethyl)amino]acetic acid
2-[[2-(Boc-amino)ethyl ]amino]acetic Acid
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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: 380.2±27.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 69.0±6.0 kJ/mol
    Flash Point: 183.8±23.7 °C
    Index of Refraction: 1.474
    Molar Refractivity: 54.2±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 3
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 0.72
    ACD/LogD (pH 5.5): -2.04
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -2.06
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 88 Å2
    Polarizability: 21.5±0.5 10-24cm3
    Surface Tension: 40.9±3.0 dyne/cm
    Molar Volume: 192.9±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) =  -1.97

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  412.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  293.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.34E-009  (Modified Grain method)
    Subcooled liquid VP: 4.19E-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):  699.3
       log Kow used: -1.97 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  91090 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.05E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.782E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.97  (KowWin est)
  Log Kaw used:  -12.432  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.462
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7658
   Biowin2 (Non-Linear Model)     :   0.7208
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8471  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0019  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4509
   Biowin6 (MITI Non-Linear Model):   0.3186
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7052
 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):  0.000559 Pa (4.19E-006 mm Hg)
  Log Koa (Koawin est  ): 10.462
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00537 
       Octanol/air (Koa) model:  0.00711 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.162 
       Mackay model           :  0.301 
       Octanol/air (Koa) model:  0.363 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  92.5367 E-12 cm3/molecule-sec
      Half-Life =     0.116 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.387 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.231 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  12.47
      Log Koc:  1.096 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  9.811E-006  L/mol-sec
  Kb Half-Life at pH 8:    2238.680  years  
  Kb Half-Life at pH 7: 2.239E+004  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -1.97 (estimated)

 Volatilization from Water:
    Henry LC:  9.05E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.557E+010  hours   (3.982E+009 days)
    Half-Life from Model Lake : 1.043E+012  hours   (4.344E+010 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       3.12e-007       2.77         1000       
   Water     39              360          1000       
   Soil      60.9            720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr

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