ChemSpider 2D Image | Ala-gly-ser-glu | C13H22N4O8

Ala-gly-ser-glu

  • Molecular FormulaC13H22N4O8
  • Average mass362.336 Da
  • Monoisotopic mass362.143768 Da
  • ChemSpider ID163704

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

61756-28-3 [RN]
Acide L-alanylglycyl-L-séryl-L-glutamique [French] [ACD/IUPAC Name]
Ala-gly-ser-glu
L-Alanylglycyl-L-seryl-L-glutamic acid [ACD/IUPAC Name]
L-Alanylglycyl-L-seryl-L-glutaminsäure [German] [ACD/IUPAC Name]
L-Glutamic acid, L-alanylglycyl-L-seryl- [ACD/Index Name]
(S)-2-((S)-2-(2-((S)-2-Aminopropanamido)acetamido)-3-hydroxypropanamido)pentanedioic acid
alanyl-glycyl-seryl-glutamic acid
L-Glutamic acid, N-(N-(N-L-alanylglycyl)-L-seryl)-
N-(N-(N-L-ALANYLGLYCYL)-L-SERYL)-L-GLUTAMIC 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: 876.0±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 144.6±6.0 kJ/mol
Flash Point: 483.6±34.3 °C
Index of Refraction: 1.557
Molar Refractivity: 81.2±0.3 cm3
#H bond acceptors: 12
#H bond donors: 8
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 2
ACD/LogP: -3.37
ACD/LogD (pH 5.5): -6.26
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -6.70
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 208 Å2
Polarizability: 32.2±0.5 10-24cm3
Surface Tension: 69.8±3.0 dyne/cm
Molar Volume: 252.5±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) =  -3.80

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  770.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  346.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.03E-022  (Modified Grain method)
    Subcooled liquid VP: 4.78E-019 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):  4.529e+005
       log Kow used: -3.80 (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 :   4.43E-031  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.084E-028 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -3.80  (KowWin est)
  Log Kaw used:  -28.742  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  24.942
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.6634
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1494  (weeks       )
   Biowin4 (Primary Survey Model) :   4.8851  (hours       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6169
   Biowin6 (MITI Non-Linear Model):   0.2994
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6571
 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):  6.37E-017 Pa (4.78E-019 mm Hg)
  Log Koa (Koawin est  ): 24.942
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.71E+010 
       Octanol/air (Koa) model:  2.15E+012 
   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 =  85.3128 E-12 cm3/molecule-sec
      Half-Life =     0.125 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.504 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    :  24.53
      Log Koc:  1.390 

 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: -3.80 (estimated)

 Volatilization from Water:
    Henry LC:  4.43E-031 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.516E+027  hours   (1.048E+026 days)
    Half-Life from Model Lake : 2.744E+028  hours   (1.144E+027 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       6.04e-011       3.01         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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