ChemSpider 2D Image | Ethyl N-(tert-butoxycarbonyl)glycinate | C9H17NO4

Ethyl N-(tert-butoxycarbonyl)glycinate

  • Molecular FormulaC9H17NO4
  • Average mass203.236 Da
  • Monoisotopic mass203.115753 Da
  • ChemSpider ID317565

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

Ethyl N-(tert-butoxycarbonyl)glycinate
Ethyl N-{[(2-methyl-2-propanyl)oxy]carbonyl}glycinate [ACD/IUPAC Name]
Ethyl-N-{[(2-methyl-2-propanyl)oxy]carbonyl}glycinat [German] [ACD/IUPAC Name]
Glycine, N-[(1,1-dimethylethoxy)carbonyl]-, ethyl ester [ACD/Index Name]
N-{[(2-Méthyl-2-propanyl)oxy]carbonyl}glycinate d'éthyle [French] [ACD/IUPAC Name]
tert-Butoxycarbonylamino-acetic acid ethyl ester
[14719-37-0] [RN]
14719-37-0 [RN]
191217-81-9 [RN]
AC1L7B39
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]
NSC617246 [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: 284.0±23.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 52.3±3.0 kJ/mol
    Flash Point: 125.5±22.6 °C
    Index of Refraction: 1.440
    Molar Refractivity: 50.9±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 1.75
    ACD/LogD (pH 5.5): 1.57
    ACD/BCF (pH 5.5): 9.13
    ACD/KOC (pH 5.5): 169.49
    ACD/LogD (pH 7.4): 1.57
    ACD/BCF (pH 7.4): 9.13
    ACD/KOC (pH 7.4): 169.46
    Polar Surface Area: 65 Å2
    Polarizability: 20.2±0.5 10-24cm3
    Surface Tension: 33.1±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) =  1.85

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  223.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -27.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.108  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1109
       log Kow used: 1.85 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  17837 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.28E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.604E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.85  (KowWin est)
  Log Kaw used:  -6.281  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.131
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7206
   Biowin2 (Non-Linear Model)     :   0.9704
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6314  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8237  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5759
   Biowin6 (MITI Non-Linear Model):   0.7025
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4074
 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):  13.5 Pa (0.101 mm Hg)
  Log Koa (Koawin est  ): 8.131
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.23E-007 
       Octanol/air (Koa) model:  3.32E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  8.05E-006 
       Mackay model           :  1.78E-005 
       Octanol/air (Koa) model:  0.00265 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.0351 E-12 cm3/molecule-sec
      Half-Life =     1.520 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    18.245 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.29E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  34.76
      Log Koc:  1.541 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.109E-001  L/mol-sec
  Kb Half-Life at pH 8:      38.035  days   
  Kb Half-Life at pH 7:       1.041  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.724 (BCF = 5.299)
       log Kow used: 1.85 (estimated)

 Volatilization from Water:
    Henry LC:  1.28E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.521E+004  hours   (2717 days)
    Half-Life from Model Lake : 7.115E+005  hours   (2.965E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               2.13  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.03  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       0.121           36.5         1000       
   Water     26.5            900          1000       
   Soil      73.3            1.8e+003     1000       
   Sediment  0.0872          8.1e+003     0          
     Persistence Time: 1.27e+003 hr

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