ChemSpider 2D Image | BOC-ALA-D-GLU(OBZL)-NH2 | C20H29N3O6

BOC-ALA-D-GLU(OBZL)-NH2

  • Molecular FormulaC20H29N3O6
  • Average mass407.461 Da
  • Monoisotopic mass407.205627 Da
  • ChemSpider ID5621540

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

18814-49-8 [RN]
Benzyl N-{[(2-methyl-2-propanyl)oxy]carbonyl}-L-alanyl-D-α-glutaminate [ACD/IUPAC Name]
Benzyl-N-{[(2-methyl-2-propanyl)oxy]carbonyl}-L-alanyl-D-α-glutaminat [German] [ACD/IUPAC Name]
BOC-ALA-D-GLU(OBZL)-NH2
D-α-Glutamine, N-[(1,1-dimethylethoxy)carbonyl]-L-alanyl-, phenylmethyl ester [ACD/Index Name]
N-{[(2-Méthyl-2-propanyl)oxy]carbonyl}-L-alanyl-D-α-glutaminate de benzyle [French] [ACD/IUPAC Name]
BENZYL (4R)-4-[(2S)-2-[(TERT-BUTOXYCARBONYL)AMINO]PROPANAMIDO]-4-CARBAMOYLBUTANOATE
benzyl (4R)-4-[(2S)-2-{[(tert-butoxy)carbonyl]amino}propanamido]-4-carbamoylbutanoate
Benzyl (4R)-5-amino-4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-5-oxopentanoa
benzyl (4R)-5-amino-4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-5-oxopentanoate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC04574767 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 664.2±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.0 mmHg at 25°C
    Enthalpy of Vaporization: 97.7±3.0 kJ/mol
    Flash Point: 355.5±31.5 °C
    Index of Refraction: 1.527
    Molar Refractivity: 105.6±0.3 cm3
    #H bond acceptors: 9
    #H bond donors: 4
    #Freely Rotating Bonds: 12
    #Rule of 5 Violations: 0
    ACD/LogP: 2.40
    ACD/LogD (pH 5.5): 1.82
    ACD/BCF (pH 5.5): 14.21
    ACD/KOC (pH 5.5): 232.66
    ACD/LogD (pH 7.4): 1.82
    ACD/BCF (pH 7.4): 14.21
    ACD/KOC (pH 7.4): 232.60
    Polar Surface Area: 137 Å2
    Polarizability: 41.9±0.5 10-24cm3
    Surface Tension: 46.2±3.0 dyne/cm
    Molar Volume: 343.6±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) =  1.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  576.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  248.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.11E-012  (Modified Grain method)
    Subcooled liquid VP: 2.97E-010 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):  336.1
       log Kow used: 1.07 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  22706 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.92E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.771E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.07  (KowWin est)
  Log Kaw used:  -15.923  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.993
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1717
   Biowin2 (Non-Linear Model)     :   0.9996
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0937  (months      )
   Biowin4 (Primary Survey Model) :   3.9448  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1056
   Biowin6 (MITI Non-Linear Model):   0.0480
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3264
 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):  3.96E-008 Pa (2.97E-010 mm Hg)
  Log Koa (Koawin est  ): 16.993
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  75.8 
       Octanol/air (Koa) model:  2.42E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  40.6583 E-12 cm3/molecule-sec
      Half-Life =     0.263 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.157 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3834
      Log Koc:  3.584 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.099E-001  L/mol-sec
  Kb Half-Life at pH 8:      38.227  days   
  Kb Half-Life at pH 7:       1.047  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.123 (BCF = 1.328)
       log Kow used: 1.07 (estimated)

 Volatilization from Water:
    Henry LC:  2.92E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.047E+014  hours   (1.686E+013 days)
    Half-Life from Model Lake : 4.415E+015  hours   (1.84E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  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       1.53e-007       6.31         1000       
   Water     42.3            1.44e+003    1000       
   Soil      57.6            2.88e+003    1000       
   Sediment  0.092           1.3e+004     0          
     Persistence Time: 1.31e+003 hr

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