ChemSpider 2D Image | Boc-N-Me-Glu(Obzl)-OH | C18H25NO6

Boc-N-Me-Glu(Obzl)-OH

  • Molecular FormulaC18H25NO6
  • Average mass351.394 Da
  • Monoisotopic mass351.168182 Da
  • ChemSpider ID5374173

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(2S)-5-(Benzyloxy)-2-(methyl{[(2-methyl-2-propanyl)oxy]carbonyl}amino)-5-oxopentanoic acid [ACD/IUPAC Name]
(2S)-5-(Benzyloxy)-2-(methyl{[(2-methyl-2-propanyl)oxy]carbonyl}amino)-5-oxopentansäure [German] [ACD/IUPAC Name]
200615-91-4 [RN]
Acide (2S)-5-(benzyloxy)-2-(méthyl{[(2-méthyl-2-propanyl)oxy]carbonyl}amino)-5-oxopentanoïque [French] [ACD/IUPAC Name]
Boc-N-Me-Glu(Obzl)-OH
L-Glutamic acid, N-[(1,1-dimethylethoxy)carbonyl]-N-methyl-, 5-(phenylmethyl) ester [ACD/Index Name]
(2S)-5-(benzyloxy)-2-[(tert-butoxycarbonyl)(methyl)amino]-5-oxopentanoic acid
(2S)-5-(benzyloxy)-2-{[(tert-butoxy)carbonyl](methyl)amino}-5-oxopentanoic acid
(tert-Butoxycarbonyl-methyl-amino)-acetic acid
[200615-91-4] [RN]
More...

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 501.0±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 81.1±3.0 kJ/mol
    Flash Point: 256.8±30.1 °C
    Index of Refraction: 1.525
    Molar Refractivity: 90.9±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 10
    #Rule of 5 Violations: 0
    ACD/LogP: 3.83
    ACD/LogD (pH 5.5): 1.24
    ACD/BCF (pH 5.5): 1.63
    ACD/KOC (pH 5.5): 12.70
    ACD/LogD (pH 7.4): -0.23
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 93 Å2
    Polarizability: 36.0±0.5 10-24cm3
    Surface Tension: 45.7±3.0 dyne/cm
    Molar Volume: 296.6±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) =  3.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  424.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  149.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.1E-007  (Modified Grain method)
    Subcooled liquid VP: 2.05E-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):  31.48
       log Kow used: 3.14 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  163.57 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.24E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.616E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.14  (KowWin est)
  Log Kaw used:  -12.038  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.178
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8508
   Biowin2 (Non-Linear Model)     :   0.9787
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6906  (weeks-months)
   Biowin4 (Primary Survey Model) :   4.0004  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2510
   Biowin6 (MITI Non-Linear Model):   0.1293
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1620
 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):  0.000273 Pa (2.05E-006 mm Hg)
  Log Koa (Koawin est  ): 15.178
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.011 
       Octanol/air (Koa) model:  370 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.284 
       Mackay model           :  0.468 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  26.2729 E-12 cm3/molecule-sec
      Half-Life =     0.407 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.885 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.376 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  286.3
      Log Koc:  2.457 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.098E-001  L/mol-sec
  Kb Half-Life at pH 8:      38.228  days   
  Kb Half-Life at pH 7:       1.047  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 3.14 (estimated)

 Volatilization from Water:
    Henry LC:  2.24E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:   4.9E+010  hours   (2.042E+009 days)
    Half-Life from Model Lake : 5.345E+011  hours   (2.227E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               7.07  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.94  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       2.5e-007        9.77         1000       
   Water     12.4            900          1000       
   Soil      87.2            1.8e+003     1000       
   Sediment  0.387           8.1e+003     0          
     Persistence Time: 1.8e+003 hr

    Click to predict properties on the Chemicalize site


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