ChemSpider 2D Image | H-GLY-GLU-GLY-OH | C9H15N3O6

H-GLY-GLU-GLY-OH

  • Molecular FormulaC9H15N3O6
  • Average mass261.232 Da
  • Monoisotopic mass261.096100 Da
  • ChemSpider ID5383014

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

50997-16-5 [RN]
Glycine, glycyl-L-α-glutamyl- [ACD/Index Name]
Glycyl-L-α-glutamylglycin [German] [ACD/IUPAC Name]
Glycyl-L-α-glutamylglycine [ACD/IUPAC Name]
Glycyl-L-α-glutamylglycine [French] [ACD/IUPAC Name]
H-GLY-GLU-GLY-OH
(4S)-4-(2-AMINOACETAMIDO)-4-(CARBOXYMETHYLCARBAMOYL)BUTANOIC ACID
(4S)-4-[(2-aminoacetyl)amino]-5-(carboxymethylamino)-5-oxopentanoic acid

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 762.0±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±5.6 mmHg at 25°C
    Enthalpy of Vaporization: 120.7±6.0 kJ/mol
    Flash Point: 414.6±32.9 °C
    Index of Refraction: 1.545
    Molar Refractivity: 57.6±0.3 cm3
    #H bond acceptors: 9
    #H bond donors: 6
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 1
    ACD/LogP: -2.22
    ACD/LogD (pH 5.5): -5.26
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -5.95
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 159 Å2
    Polarizability: 22.8±0.5 10-24cm3
    Surface Tension: 69.5±3.0 dyne/cm
    Molar Volume: 182.3±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) =  -3.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  598.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  321.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.74E-014  (Modified Grain method)
    Subcooled liquid VP: 8.2E-011 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):  7.22e+005
       log Kow used: -3.35 (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:
       Aliphatic Amines-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.03E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.781E-020 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -3.35  (KowWin est)
  Log Kaw used:  -19.376  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.026
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3427
   Biowin2 (Non-Linear Model)     :   0.9992
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2671  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.6961  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7308
   Biowin6 (MITI Non-Linear Model):   0.5887
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1893
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  1.09E-008 Pa (8.2E-011 mm Hg)
  Log Koa (Koawin est  ): 16.026
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  274 
       Octanol/air (Koa) model:  2.61E+003 
   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 =  55.1063 E-12 cm3/molecule-sec
      Half-Life =     0.194 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.329 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    :  21.07
      Log Koc:  1.324 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -3.35 (estimated)

 Volatilization from Water:
    Henry LC:  1.03E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.187E+017  hours   (3.828E+016 days)
    Half-Life from Model Lake : 1.002E+019  hours   (4.176E+017 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       1.03e-009       4.66         1000       
   Water     34.5            208          1000       
   Soil      65.5            416          1000       
   Sediment  0.0596          1.87e+003    0          
     Persistence Time: 387 hr

    Click to predict properties on the Chemicalize site


    Advertisement