ChemSpider 2D Image | L-Seryl-L-alpha-glutamylglycine | C10H17N3O7

L-Seryl-L-α-glutamylglycine

  • Molecular FormulaC10H17N3O7
  • Average mass291.258 Da
  • Monoisotopic mass291.106659 Da
  • ChemSpider ID5383108

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

Glycine, L-seryl-L-α-glutamyl- [ACD/Index Name]
L-Seryl-L-α-glutamylglycin [German] [ACD/IUPAC Name]
L-Seryl-L-α-glutamylglycine [ACD/IUPAC Name]
L-Séryl-L-α-glutamylglycine [French] [ACD/IUPAC Name]
(S)-4-((S)-2-amino-3-hydroxypropanamido)-5-((carboxymethyl)amino)-5-oxopentanoic acid
67509-32-4 [RN]
H-Ser-Glu-Gly-OH

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 857.9±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 141.7±6.0 kJ/mol
    Flash Point: 472.7±34.3 °C
    Index of Refraction: 1.562
    Molar Refractivity: 63.7±0.3 cm3
    #H bond acceptors: 10
    #H bond donors: 7
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 2
    ACD/LogP: -2.53
    ACD/LogD (pH 5.5): -5.71
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -6.33
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 179 Å2
    Polarizability: 25.3±0.5 10-24cm3
    Surface Tension: 75.7±3.0 dyne/cm
    Molar Volume: 196.7±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) =  -3.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  646.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  328.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.85E-018  (Modified Grain method)
    Subcooled liquid VP: 5E-015 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):  5.34e+005
       log Kow used: -3.39 (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 :   5.02E-026  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.328E-024 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -3.39  (KowWin est)
  Log Kaw used:  -23.688  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.298
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.4871
   Biowin2 (Non-Linear Model)     :   0.9996
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.3607  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.7822  (hours       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7520
   Biowin6 (MITI Non-Linear Model):   0.5978
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1562
 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):  6.67E-013 Pa (5E-015 mm Hg)
  Log Koa (Koawin est  ): 20.298
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.5E+006 
       Octanol/air (Koa) model:  4.88E+007 
   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 =  78.1245 E-12 cm3/molecule-sec
      Half-Life =     0.137 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.643 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    :  10
      Log Koc:  1.000 

 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: -3.39 (estimated)

 Volatilization from Water:
    Henry LC:  5.02E-026 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.99E+022  hours   (8.294E+020 days)
    Half-Life from Model Lake : 2.171E+023  hours   (9.047E+021 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       8.61e-010       3.29         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


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