ChemSpider 2D Image | EGLU | C7H13NO4

EGLU

  • Molecular FormulaC7H13NO4
  • Average mass175.182 Da
  • Monoisotopic mass175.084457 Da
  • ChemSpider ID4470613
  • defined stereocentres - 1 of 1 defined stereocentres


More details:






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

(2S)-2-amino-2-ethylpentanedioic acid
(2S)-a-Ethylglutamic acid
2-Ethyl-L-glutamic acid [ACD/IUPAC Name]
2-Ethyl-L-glutaminsäure [German] [ACD/IUPAC Name]
Acide 2-éthyl-L-glutamique [French] [ACD/IUPAC Name]
L-Glutamic acid, 2-ethyl- [ACD/Index Name]
(2<em>S</em>)-&α
(s)-&α;-ethylglutamate
(s)-&α;-ethylglutamate|EGLU
More...

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

NCGC00024911-01 [DBID]
Tocris-0971 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Bio Activity:

      7-TM Receptors Tocris Bioscience 971
      Glutamate (Metabotropic) Group II Receptors Tocris Bioscience 971
      Glutamate (Metabotropic) Receptors Tocris Bioscience 971
      Highly selective group II mGlu antagonist Tocris Bioscience 0971
      Selective antagonist of presynaptically-mediated (1S,3S)-ACPD-induced depression of motoneuron excitation in neonatal rat spinal cord; presumed group II mGlu receptor antagonist. Also available as par t of the Group II mGlu Receptor Tocriset™. Tocris Bioscience 0971
      Selective antagonist of presynaptically-mediated (1S,3S)-ACPD-induced depression of motoneuron excitation in neonatal rat spinal cord; presumed group II mGlu receptor antagonist. Also available as part of the Group II mGlu Receptor Tocriset?. Tocris Bioscience 971

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 338.5±32.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 63.9±6.0 kJ/mol
Flash Point: 158.5±25.1 °C
Index of Refraction: 1.512
Molar Refractivity: 41.1±0.3 cm3
#H bond acceptors: 5
#H bond donors: 4
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: -0.55
ACD/LogD (pH 5.5): -3.75
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.99
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 101 Å2
Polarizability: 16.3±0.5 10-24cm3
Surface Tension: 58.1±3.0 dyne/cm
Molar Volume: 137.1±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) =  -2.89

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  377.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  261.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.43E-008  (Modified Grain method)
    Subcooled liquid VP: 2.84E-005 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):  1.444e+005
       log Kow used: -2.89 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  28915 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 :   2.60E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.186E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.89  (KowWin est)
  Log Kaw used:  -11.973  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.083
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7794
   Biowin2 (Non-Linear Model)     :   0.7674
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.3536  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.2560  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8029
   Biowin6 (MITI Non-Linear Model):   0.7613
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0511
 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):  0.00379 Pa (2.84E-005 mm Hg)
  Log Koa (Koawin est  ): 9.083
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000792 
       Octanol/air (Koa) model:  0.000297 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0278 
       Mackay model           :  0.0596 
       Octanol/air (Koa) model:  0.0232 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  25.6308 E-12 cm3/molecule-sec
      Half-Life =     0.417 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.008 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0437 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  42.69
      Log Koc:  1.630 

 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: -2.89 (estimated)

 Volatilization from Water:
    Henry LC:  2.6E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.981E+010  hours   (1.242E+009 days)
    Half-Life from Model Lake : 3.251E+011  hours   (1.355E+010 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       9.68e-007       10           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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