ChemSpider 2D Image | Glycyl-L-seryl-L-alanine | C8H15N3O5

Glycyl-L-seryl-L-alanine

  • Molecular FormulaC8H15N3O5
  • Average mass233.222 Da
  • Monoisotopic mass233.101166 Da
  • ChemSpider ID4576670

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

Glycyl-L-seryl-L-alanin [German] [ACD/IUPAC Name]
Glycyl-L-seryl-L-alanine [ACD/IUPAC Name]
Glycyl-L-séryl-L-alanine [French] [ACD/IUPAC Name]
L-Alanine, glycyl-L-seryl- [ACD/Index Name]
(2S)-2-[(2S)-2-(2-AMINOACETAMIDO)-3-HYDROXYPROPANAMIDO]PROPANOIC ACID
53843-93-9 [RN]
glycyl-seryl-alanine
Gly-ser-ala
GLY-SER-ALA-OH
H-GLY-SER-ALA-OH
More...

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

NSC 333492 [DBID]
ZINC01576025 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 672.8±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.7 mmHg at 25°C
Enthalpy of Vaporization: 113.1±6.0 kJ/mol
Flash Point: 360.7±31.5 °C
Index of Refraction: 1.539
Molar Refractivity: 52.9±0.3 cm3
#H bond acceptors: 8
#H bond donors: 6
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: -1.93
ACD/LogD (pH 5.5): -4.16
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -4.67
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 142 Å2
Polarizability: 21.0±0.5 10-24cm3
Surface Tension: 64.4±3.0 dyne/cm
Molar Volume: 169.0±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) =  -2.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  552.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  314.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.55E-015  (Modified Grain method)
    Subcooled liquid VP: 4.59E-012 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):  2.164e+005
       log Kow used: -2.55 (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 :   5.08E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.616E-021 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.55  (KowWin est)
  Log Kaw used:  -18.683  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.133
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.4421
   Biowin2 (Non-Linear Model)     :   0.9996
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1244  (weeks       )
   Biowin4 (Primary Survey Model) :   4.4804  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6450
   Biowin6 (MITI Non-Linear Model):   0.5244
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1621
 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):  6.12E-010 Pa (4.59E-012 mm Hg)
  Log Koa (Koawin est  ): 16.133
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.9E+003 
       Octanol/air (Koa) model:  3.33E+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 =  65.3941 E-12 cm3/molecule-sec
      Half-Life =     0.164 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.963 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: -2.55 (estimated)

 Volatilization from Water:
    Henry LC:  5.08E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.76E+017  hours   (7.334E+015 days)
    Half-Life from Model Lake :  1.92E+018  hours   (8.001E+016 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       5.78e-008       3.93         1000       
   Water     39              360          1000       
   Soil      60.9            720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr

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