ChemSpider 2D Image | O-Ethyl-N-{[(2-methyl-2-propanyl)oxy]carbonyl}-L-serine | C10H19NO5

O-Ethyl-N-{[(2-methyl-2-propanyl)oxy]carbonyl}-L-serine

  • Molecular FormulaC10H19NO5
  • Average mass233.262 Da
  • Monoisotopic mass233.126328 Da
  • ChemSpider ID16498368

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

L-Serine, N-[(1,1-dimethylethoxy)carbonyl]-O-ethyl- [ACD/Index Name]
O-Ethyl-N-{[(2-methyl-2-propanyl)oxy]carbonyl}-L-serin [German] [ACD/IUPAC Name]
O-Ethyl-N-{[(2-methyl-2-propanyl)oxy]carbonyl}-L-serine [ACD/IUPAC Name]
O-Éthyl-N-{[(2-méthyl-2-propanyl)oxy]carbonyl}-L-sérine [French] [ACD/IUPAC Name]
(2S)-2-[(TERT-BUTOXYCARBONYL)AMINO]-3-ETHOXYPROPANOIC ACID
(2S)-2-{[(TERT-BUTOXY)CARBONYL]AMINO}-3-ETHOXYPROPANOIC ACID
(2S)-3-ethoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
(S)-2-((tert-Butoxycarbonyl)amino)-3-ethoxypropanoic acid
(S)-2-(Boc-amino)-3-ethoxypropionic acid
(S)-N-Boc-2-amino-3-ethoxypropionic acid
More...

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 368.6±37.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 67.6±6.0 kJ/mol
    Flash Point: 176.7±26.5 °C
    Index of Refraction: 1.462
    Molar Refractivity: 57.0±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 1.96
    ACD/LogD (pH 5.5): -0.96
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -2.25
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 85 Å2
    Polarizability: 22.6±0.5 10-24cm3
    Surface Tension: 38.6±3.0 dyne/cm
    Molar Volume: 207.3±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) =  0.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  329.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  107.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.1E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000396 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):  1.777e+004
       log Kow used: 0.72 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.5949e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.22E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.054E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.72  (KowWin est)
  Log Kaw used:  -10.595  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.315
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2574
   Biowin2 (Non-Linear Model)     :   0.0218
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7808  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9272  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2747
   Biowin6 (MITI Non-Linear Model):   0.1786
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0008
 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):  0.0528 Pa (0.000396 mm Hg)
  Log Koa (Koawin est  ): 11.315
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.68E-005 
       Octanol/air (Koa) model:  0.0507 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00205 
       Mackay model           :  0.00452 
       Octanol/air (Koa) model:  0.802 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  55.0968 E-12 cm3/molecule-sec
      Half-Life =     0.194 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.330 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00329 (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]:
  Total Kb for pH > 8 at 25 deg C :  4.928E-006  L/mol-sec
  Kb Half-Life at pH 8:    4456.481  years  
  Kb Half-Life at pH 7: 4.456E+004  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.72 (estimated)

 Volatilization from Water:
    Henry LC:  6.22E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.438E+009  hours   (5.99E+007 days)
    Half-Life from Model Lake : 1.568E+010  hours   (6.535E+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       1.43e-005       4.66         1000       
   Water     36.5            360          1000       
   Soil      63.5            720          1000       
   Sediment  0.07            3.24e+003    0          
     Persistence Time: 596 hr

    Click to predict properties on the Chemicalize site


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