ChemSpider 2D Image | Boc-Ala-Gly-Gly-OH | C12H21N3O6

Boc-Ala-Gly-Gly-OH

  • Molecular FormulaC12H21N3O6
  • Average mass303.312 Da
  • Monoisotopic mass303.143036 Da
  • ChemSpider ID5383839

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

115035-47-7 [RN]
Boc-Ala-Gly-Gly-OH
Glycine, N-[(1,1-dimethylethoxy)carbonyl]-L-alanylglycyl- [ACD/Index Name]
N-{[(2-Methyl-2-propanyl)oxy]carbonyl}-L-alanylglycylglycin [German] [ACD/IUPAC Name]
N-{[(2-Methyl-2-propanyl)oxy]carbonyl}-L-alanylglycylglycine [ACD/IUPAC Name]
N-{[(2-Méthyl-2-propanyl)oxy]carbonyl}-L-alanylglycylglycine [French] [ACD/IUPAC Name]
[115035-47-7] [RN]
{2-[(2S)-2-[(TERT-BUTOXYCARBONYL)AMINO]PROPANAMIDO]ACETAMIDO}ACETIC ACID
{2-[(2S)-2-{[(tert-butoxy)carbonyl]amino}propanamido]acetamido}acetic acid
2-[[2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]acetic acid
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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: 632.5±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±4.0 mmHg at 25°C
    Enthalpy of Vaporization: 102.0±6.0 kJ/mol
    Flash Point: 336.3±30.1 °C
    Index of Refraction: 1.495
    Molar Refractivity: 71.8±0.3 cm3
    #H bond acceptors: 9
    #H bond donors: 4
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 0.09
    ACD/LogD (pH 5.5): -2.63
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -3.87
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 134 Å2
    Polarizability: 28.4±0.5 10-24cm3
    Surface Tension: 46.7±3.0 dyne/cm
    Molar Volume: 245.8±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) =  -0.95

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  534.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  228.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.42E-011  (Modified Grain method)
    Subcooled liquid VP: 3.71E-009 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):  3712
       log Kow used: -0.95 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.81E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.602E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.95  (KowWin est)
  Log Kaw used:  -15.940  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.990
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9917
   Biowin2 (Non-Linear Model)     :   0.9823
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5262  (weeks-months)
   Biowin4 (Primary Survey Model) :   4.2467  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3181
   Biowin6 (MITI Non-Linear Model):   0.1585
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8793
 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):  4.95E-007 Pa (3.71E-009 mm Hg)
  Log Koa (Koawin est  ): 14.990
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.06 
       Octanol/air (Koa) model:  240 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.995 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  31.9088 E-12 cm3/molecule-sec
      Half-Life =     0.335 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.022 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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: -0.95 (estimated)

 Volatilization from Water:
    Henry LC:  2.81E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.629E+014  hours   (1.512E+013 days)
    Half-Life from Model Lake : 3.959E+015  hours   (1.649E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       1.42e-008       8.04         1000       
   Water     46.4            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0891          8.1e+003     0          
     Persistence Time: 974 hr

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