ChemSpider 2D Image | Z-GLN-OTBU | C17H24N2O5

Z-GLN-OTBU

  • Molecular FormulaC17H24N2O5
  • Average mass336.383 Da
  • Monoisotopic mass336.168518 Da
  • ChemSpider ID8744253

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

2-Methyl-2-propanyl N2-[(benzyloxy)carbonyl]-L-glutaminate [ACD/IUPAC Name]
2-Methyl-2-propanyl-N2-[(benzyloxy)carbonyl]-L-glutaminat [German] [ACD/IUPAC Name]
L-Glutamine, N2-[(phenylmethoxy)carbonyl]-, 1,1-dimethylethyl ester [ACD/Index Name]
N2-[(Benzyloxy)carbonyl]-L-glutaminate de 2-méthyl-2-propanyle [French] [ACD/IUPAC Name]
N2-[(Phenylmethoxy)carbonyl]-L-glutamine 1,1-dimethylethyl ester
TERT-BUTYL (2S)-2-{[(BENZYLOXY)CARBONYL]AMINO}-4-CARBAMOYLBUTANOATE
Z-GLN-OTBU
(S)-tert-Butyl 5-amino-2-(((benzyloxy)carbonyl)amino)-5-oxopentanoate
(S)-tert-Butyl5-amino-2-(((benzyloxy)carbonyl)amino)-5-oxopentanoate
(S)-TERT-BUTYL-5-AMINO-2-(((BENZYLOXY)CARBONYL)AMINO)-5-OXOPENTANOATE
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.2±0.1 g/cm3
    Boiling Point: 549.9±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 83.0±3.0 kJ/mol
    Flash Point: 286.4±30.1 °C
    Index of Refraction: 1.524
    Molar Refractivity: 88.1±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 3
    #Freely Rotating Bonds: 10
    #Rule of 5 Violations: 0
    ACD/LogP: 2.48
    ACD/LogD (pH 5.5): 2.37
    ACD/BCF (pH 5.5): 37.21
    ACD/KOC (pH 5.5): 463.37
    ACD/LogD (pH 7.4): 2.37
    ACD/BCF (pH 7.4): 37.20
    ACD/KOC (pH 7.4): 463.18
    Polar Surface Area: 108 Å2
    Polarizability: 34.9±0.5 10-24cm3
    Surface Tension: 45.1±3.0 dyne/cm
    Molar Volume: 287.8±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) =  1.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  452.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  173.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.22E-008  (Modified Grain method)
    Subcooled liquid VP: 4.22E-007 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):  152.3
       log Kow used: 1.98 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1696.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.31E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.546E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.98  (KowWin est)
  Log Kaw used:  -10.869  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.849
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9954
   Biowin2 (Non-Linear Model)     :   0.9977
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3050  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8419  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2407
   Biowin6 (MITI Non-Linear Model):   0.1491
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5131
 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):  5.63E-005 Pa (4.22E-007 mm Hg)
  Log Koa (Koawin est  ): 12.849
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0533 
       Octanol/air (Koa) model:  1.73 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.658 
       Mackay model           :  0.81 
       Octanol/air (Koa) model:  0.993 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  25.4200 E-12 cm3/molecule-sec
      Half-Life =     0.421 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.049 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.734 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1967
      Log Koc:  3.294 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.366E-003  L/mol-sec
  Kb Half-Life at pH 8:      16.084  years  
  Kb Half-Life at pH 7:     160.837  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.825 (BCF = 6.682)
       log Kow used: 1.98 (estimated)

 Volatilization from Water:
    Henry LC:  3.31E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.244E+009  hours   (1.352E+008 days)
    Half-Life from Model Lake : 3.539E+010  hours   (1.475E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               2.23  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.13  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       1.12e-005       10.1         1000       
   Water     23.4            900          1000       
   Soil      76.5            1.8e+003     1000       
   Sediment  0.0882          8.1e+003     0          
     Persistence Time: 1.41e+003 hr

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