ChemSpider 2D Image | L-(-)-threo-3-Hydroxyaspartic acid | C4H7NO5

L-(-)-threo-3-Hydroxyaspartic acid

  • Molecular FormulaC4H7NO5
  • Average mass149.102 Da
  • Monoisotopic mass149.032425 Da
  • ChemSpider ID391503
  • defined stereocentres - 2 of 2 defined stereocentres


More details:






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

L-(-)-threo-3-Hydroxyaspartic acid
(3S)-3-Hydroxy-L-asparaginsäure [German] [ACD/IUPAC Name]
(3S)-3-Hydroxy-L-aspartic acid [ACD/IUPAC Name]
1860-87-3 [RN]
Acide (3S)-3-hydroxy-L-aspartique [French] [ACD/IUPAC Name]
erythro-3-hydroxy-L-aspartic acid
Hya
L-Aspartic acid, 3-hydroxy-, (3S)- [ACD/Index Name]
L-threo-3-Hydroxyaspartate
threo-?-hydroxy-L-aspartic acid
More...

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

C11511 [DBID]
EU-0100564 [DBID]
H2775_SIGMA [DBID]
NCGC00024486-01 [DBID]
Tocris-0183 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Chemical Class:

      The (3<stereo>S</stereo>)-diastereomer of 3-hydroxy-<stereo>L</stereo>-aspartic acid. ChEBI CHEBI:10696
    • Bio Activity:

      Glutamate Transporters Tocris Bioscience 183
      Neurotransmitter Transporters Tocris Bioscience 183
      Potent, competitive, transportable EAAT1-4 inhibitor/non-transportable EAAT5 inhibitor. Also available as part of the Excitatory Amino Acid Transporter Inhibitor Tocriset?. Tocris Bioscience 183
      Potent, competitive, transportable EAAT1-4 inhibitor/non-transportable EAAT5 inhibitor. Also available as part of the Excitatory Amino Acid Transporter Inhibitor Tocriset™. Tocris Bioscience 0183
      Transportable EAAT1-4 inhibitor/non-transportable EAAT5 inhibitor Tocris Bioscience 0183, 183
      Transporters Tocris Bioscience 183

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

Density: 1.7±0.1 g/cm3
Boiling Point: 368.7±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 71.2±6.0 kJ/mol
Flash Point: 176.8±27.9 °C
Index of Refraction: 1.584
Molar Refractivity: 28.7±0.3 cm3
#H bond acceptors: 6
#H bond donors: 5
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: -0.51
ACD/LogD (pH 5.5): -4.58
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -4.59
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 121 Å2
Polarizability: 11.4±0.5 10-24cm3
Surface Tension: 106.4±3.0 dyne/cm
Molar Volume: 85.8±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) =  -4.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  380.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  257.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2E-009  (Modified Grain method)
    Subcooled liquid VP: 6.9E-007 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):  1e+006
       log Kow used: -4.25 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  2.22e+004 mg/L (25 deg C)
        Exper. Ref:  BEILSTEIN

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L
    Wat Sol (Exper. database match) =  22200.00
       Exper. Ref:  BEILSTEIN

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.73E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.924E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -4.25  (KowWin est)
  Log Kaw used:  -13.150  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.900
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1345
   Biowin2 (Non-Linear Model)     :   0.9879
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.7833  (days        )
   Biowin4 (Primary Survey Model) :   4.5765  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7240
   Biowin6 (MITI Non-Linear Model):   0.7331
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.1880
 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):  9.2E-005 Pa (6.9E-007 mm Hg)
  Log Koa (Koawin est  ): 8.900
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0326 
       Octanol/air (Koa) model:  0.000195 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.541 
       Mackay model           :  0.723 
       Octanol/air (Koa) model:  0.0154 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  45.0875 E-12 cm3/molecule-sec
      Half-Life =     0.237 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.847 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.632 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1
      Log Koc:  0.000 

 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: -4.25 (estimated)

 Volatilization from Water:
    Henry LC:  1.73E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.132E+011  hours   (1.722E+010 days)
    Half-Life from Model Lake : 4.508E+012  hours   (1.878E+011 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       6.26e-007       5.69         1000       
   Water     26.8            55.9         1000       
   Soil      73.2            112          1000       
   Sediment  0.0344          503          0          
     Persistence Time: 123 hr




                    

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