ChemSpider 2D Image | Boc-beta-Homogln-OH | C11H20N2O5

Boc-β-Homogln-OH

  • Molecular FormulaC11H20N2O5
  • Average mass260.287 Da
  • Monoisotopic mass260.137207 Da
  • ChemSpider ID2042533

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(3S)-6-Amino-3-({[(2-methyl-2-propanyl)oxy]carbonyl}amino)-6-oxohexanoic acid [ACD/IUPAC Name]
(3S)-6-Amino-3-({[(2-methyl-2-propanyl)oxy]carbonyl}amino)-6-oxohexansäure [German] [ACD/IUPAC Name]
(S)-3-(Boc-amino)adipic acid 6-amide
(S)-6-Amino-3-((tert-butoxycarbonyl)-amino)-6-oxohexanoic acid
336182-06-0 [RN]
Acide (3S)-6-amino-3-({[(2-méthyl-2-propanyl)oxy]carbonyl}amino)-6-oxohexanoïque [French] [ACD/IUPAC Name]
Boc-β-Homogln-OH
Hexanoic acid, 6-amino-3-[[(1,1-dimethylethoxy)carbonyl]amino]-6-oxo-, (3S)- [ACD/Index Name]
MFCD01862848 [MDL number]
Nβ-Boc-L-β-homoglutamine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

03667_FLUKA [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: 518.9±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.9 mmHg at 25°C
    Enthalpy of Vaporization: 86.6±6.0 kJ/mol
    Flash Point: 267.6±28.7 °C
    Index of Refraction: 1.493
    Molar Refractivity: 63.4±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 4
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 0.11
    ACD/LogD (pH 5.5): -1.01
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.70
    ACD/LogD (pH 7.4): -2.78
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 119 Å2
    Polarizability: 25.1±0.5 10-24cm3
    Surface Tension: 46.8±3.0 dyne/cm
    Molar Volume: 218.3±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) =  -0.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  429.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  179.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.77E-008  (Modified Grain method)
    Subcooled liquid VP: 1.54E-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):  1061
       log Kow used: -0.02 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.7604e+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 :   8.51E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.217E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.02  (KowWin est)
  Log Kaw used:  -13.459  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.439
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8021
   Biowin2 (Non-Linear Model)     :   0.8736
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6755  (weeks-months)
   Biowin4 (Primary Survey Model) :   4.1034  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3685
   Biowin6 (MITI Non-Linear Model):   0.2884
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2058
 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):  0.000205 Pa (1.54E-006 mm Hg)
  Log Koa (Koawin est  ): 13.439
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0146 
       Octanol/air (Koa) model:  6.75 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.345 
       Mackay model           :  0.539 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  33.9382 E-12 cm3/molecule-sec
      Half-Life =     0.315 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.782 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.442 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  16.51
      Log Koc:  1.218 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.928E-006  L/mol-sec
  Kb Half-Life at pH 8:    4456.481  years  
  Kb Half-Life at pH 7: 4.456E+004  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -0.02 (estimated)

 Volatilization from Water:
    Henry LC:  8.51E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.11E+012  hours   (4.625E+010 days)
    Half-Life from Model Lake : 1.211E+013  hours   (5.045E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       2.01e-008       7.56         1000       
   Water     45.8            900          1000       
   Soil      54.1            1.8e+003     1000       
   Sediment  0.0887          8.1e+003     0          
     Persistence Time: 981 hr

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