ChemSpider 2D Image | Glu-Met | C10H18N2O5S

Glu-Met

  • Molecular FormulaC10H18N2O5S
  • Average mass278.325 Da
  • Monoisotopic mass278.093628 Da
  • ChemSpider ID4932367

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

4423-22-7 [RN]
Glu-Met
H-GLU(MET)-OH
L-Methionine, L-α-glutamyl- [ACD/Index Name]
L-α-Glutamyl-L-methionin [German] [ACD/IUPAC Name]
L-α-Glutamyl-L-methionine [ACD/IUPAC Name]
L-α-Glutamyl-L-méthionine [French] [ACD/IUPAC Name]
(4S)-4-AMINO-4-{[(1S)-1-CARBOXY-3-(METHYLSULFANYL)PROPYL]CARBAMOYL}BUTANOIC ACID
EM
E-M
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

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

Density: 1.3±0.1 g/cm3
Boiling Point: 627.5±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.0 mmHg at 25°C
Enthalpy of Vaporization: 101.3±6.0 kJ/mol
Flash Point: 333.3±31.5 °C
Index of Refraction: 1.556
Molar Refractivity: 66.6±0.3 cm3
#H bond acceptors: 7
#H bond donors: 5
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: -0.40
ACD/LogD (pH 5.5): -4.29
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -4.50
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 155 Å2
Polarizability: 26.4±0.5 10-24cm3
Surface Tension: 61.9±3.0 dyne/cm
Molar Volume: 207.2±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) =  -1.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  539.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  312.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.56E-012  (Modified Grain method)
    Subcooled liquid VP: 2.65E-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):  1.599e+004
       log Kow used: -1.52 (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 :   1.84E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.573E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.52  (KowWin est)
  Log Kaw used:  -19.124  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.604
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1244
   Biowin2 (Non-Linear Model)     :   0.9844
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2835  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.4660  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5031
   Biowin6 (MITI Non-Linear Model):   0.2496
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5117
 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):  3.53E-007 Pa (2.65E-009 mm Hg)
  Log Koa (Koawin est  ): 17.604
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.49 
       Octanol/air (Koa) model:  9.86E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  69.9980 E-12 cm3/molecule-sec
      Half-Life =     0.153 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.834 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  185.3
      Log Koc:  2.268 

 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: -1.52 (estimated)

 Volatilization from Water:
    Henry LC:  1.84E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.309E+017  hours   (2.212E+016 days)
    Half-Life from Model Lake : 5.791E+018  hours   (2.413E+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       5.34e-011       3.67         1000       
   Water     34.5            208          1000       
   Soil      65.5            416          1000       
   Sediment  0.0596          1.87e+003    0          
     Persistence Time: 387 hr

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