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Search term: MF = 'C_{11}H_{19}NO_{5}'
ChemSpider 2D Image | Ac-Glu(OtBu)-OH | C11H19NO5

Ac-Glu(OtBu)-OH

  • Molecular FormulaC11H19NO5
  • Average mass245.272 Da
  • Monoisotopic mass245.126328 Da
  • ChemSpider ID5382563

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(2S)-2-(acetylamino)-5-tert-butoxy-5-oxopentanoic acid (non-preferred name)
(2S)-2-Acetamido-5-[(2-methyl-2-propanyl)oxy]-5-oxopentanoic acid [ACD/IUPAC Name]
(2S)-2-Acetamido-5-[(2-methyl-2-propanyl)oxy]-5-oxopentansäure [German] [ACD/IUPAC Name]
(2S)-2-Acetamido-5-tert-butoxy-5-oxopentanoic acid (non-preferred name)
(S)-2-Acetamido-5-(tert-butoxy)-5-oxopentanoic acid
84192-88-1 [RN]
Ac-Glu(OtBu)-OH
Acide (2S)-2-acétamido-5-[(2-méthyl-2-propanyl)oxy]-5-oxopentanoïque [French] [ACD/IUPAC Name]
L-Glutamic acid, N-acetyl-, 5-(1,1-dimethylethyl) ester [ACD/Index Name]
(2S)-2-acetamido-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
More...

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

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 464.0±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.5 mmHg at 25°C
    Enthalpy of Vaporization: 79.5±6.0 kJ/mol
    Flash Point: 234.4±27.3 °C
    Index of Refraction: 1.470
    Molar Refractivity: 59.9±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 0.65
    ACD/LogD (pH 5.5): -1.51
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -2.83
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 93 Å2
    Polarizability: 23.7±0.5 10-24cm3
    Surface Tension: 40.6±3.0 dyne/cm
    Molar Volume: 214.6±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):  404.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  167.02  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.2E-007  (Modified Grain method)
    Subcooled liquid VP: 6.41E-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):  5325
       log Kow used: 0.79 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.6603e+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 :   3.58E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.333E-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:  -11.835  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.625
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9039
   Biowin2 (Non-Linear Model)     :   0.9946
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8956  (weeks       )
   Biowin4 (Primary Survey Model) :   4.1604  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7514
   Biowin6 (MITI Non-Linear Model):   0.7590
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1396
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.000855 Pa (6.41E-006 mm Hg)
  Log Koa (Koawin est  ): 12.625
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00351 
       Octanol/air (Koa) model:  1.04 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.113 
       Mackay model           :  0.219 
       Octanol/air (Koa) model:  0.988 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  15.7306 E-12 cm3/molecule-sec
      Half-Life =     0.680 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.159 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.166 (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 :  2.391E-002  L/mol-sec
  Kb Half-Life at pH 8:     335.569  days   
  Kb Half-Life at pH 7:       9.187  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:  3.58E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.561E+010  hours   (1.067E+009 days)
    Half-Life from Model Lake : 2.794E+011  hours   (1.164E+010 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       9.47e-007       16.3         1000       
   Water     36.1            360          1000       
   Soil      63.9            720          1000       
   Sediment  0.0698          3.24e+003    0          
     Persistence Time: 599 hr

    Click to predict properties on the Chemicalize site


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