ChemSpider 2D Image | Di-tert-butyl L-glutamate | C13H25NO4

Di-tert-butyl L-glutamate

  • Molecular FormulaC13H25NO4
  • Average mass259.342 Da
  • Monoisotopic mass259.178345 Da
  • ChemSpider ID180767

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

1,5-di-tert-butyl (2S)-2-aminopentanedioate
16874-06-9 [RN]
240-900-2 [EINECS]
Bis(2-methyl-2-propanyl) L-glutamate [ACD/IUPAC Name]
Bis(2-methyl-2-propanyl)-L-glutamat [German] [ACD/IUPAC Name]
Di-tert-butyl L-glutamate
L-Glutamate de bis(2-méthyl-2-propanyle) [French] [ACD/IUPAC Name]
L-GLUTAMIC ACID DI-TERT-BUTYL ESTER
L-Glutamic acid, bis(1,1-dimethylethyl) ester [ACD/Index Name]
(S)-Di-tert-butyl 2-aminopentanedioate
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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: 311.1±27.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 55.2±3.0 kJ/mol
Flash Point: 78.1±20.0 °C
Index of Refraction: 1.457
Molar Refractivity: 69.3±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 2.41
ACD/LogD (pH 5.5): 0.84
ACD/BCF (pH 5.5): 1.20
ACD/KOC (pH 5.5): 16.28
ACD/LogD (pH 7.4): 2.10
ACD/BCF (pH 7.4): 21.68
ACD/KOC (pH 7.4): 293.25
Polar Surface Area: 79 Å2
Polarizability: 27.5±0.5 10-24cm3
Surface Tension: 34.3±3.0 dyne/cm
Molar Volume: 254.2±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) =  2.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  278.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  20.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00564  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  3607
       log Kow used: 2.08 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  12454 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 :   8.27E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.336E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.08  (KowWin est)
  Log Kaw used:  -6.471  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.551
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7584
   Biowin2 (Non-Linear Model)     :   0.9942
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5067  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6679  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8472
   Biowin6 (MITI Non-Linear Model):   0.7892
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0973
 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):  0.791 Pa (0.00593 mm Hg)
  Log Koa (Koawin est  ): 8.551
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.79E-006 
       Octanol/air (Koa) model:  8.73E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000137 
       Mackay model           :  0.000303 
       Octanol/air (Koa) model:  0.00694 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  30.6523 E-12 cm3/molecule-sec
      Half-Life =     0.349 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.187 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00022 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  121.6
      Log Koc:  2.085 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.457E-002  L/mol-sec
  Kb Half-Life at pH 8:     326.469  days   
  Kb Half-Life at pH 7:       8.938  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.898 (BCF = 7.913)
       log Kow used: 2.08 (estimated)

 Volatilization from Water:
    Henry LC:  8.27E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.14E+005  hours   (4751 days)
    Half-Life from Model Lake : 1.244E+006  hours   (5.183E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               2.33  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.23  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       0.0656          8.37         1000       
   Water     22.8            900          1000       
   Soil      77.1            1.8e+003     1000       
   Sediment  0.0969          8.1e+003     0          
     Persistence Time: 1.31e+003 hr

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