ChemSpider 2D Image | DL-TBOA | C11H13NO5

DL-TBOA

  • Molecular FormulaC11H13NO5
  • Average mass239.225 Da
  • Monoisotopic mass239.079376 Da
  • ChemSpider ID4470737

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(3S)-3-(Benzyloxy)-L-asparaginsäure [German] [ACD/IUPAC Name]
(3S)-3-(Benzyloxy)-L-aspartic acid [ACD/IUPAC Name]
205309-81-5 [RN]
Acide (3S)-3-(benzyloxy)-L-aspartique [French] [ACD/IUPAC Name]
DL-TBOA
L-Aspartic acid, 3-(phenylmethoxy)-, (3S)- [ACD/Index Name]
rel-3R-(phenylmethoxy)-D-aspartic acid
(2S,3S)-2-amino-3-(benzyloxy)succinic acid
(2S,3S)-2-amino-3-(phenylmethoxy)butanedioic acid
(2S,3S)-2-Amino-3-benzyloxy-succinic acid
More...

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

NCGC00025054-01 [DBID]
Tocris-1223 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Bio Activity:

      non-transportable inhibitor of EAATs Tocris Bioscience [1223]
      Biochemicals & small molecules/Antagonists & inhibitors Hello Bio HB0258
      Competitive EAAT blocker. Inhibits glutamate uptake. Hello Bio HB0258
      Competitive, non-transportable EAAT blocker (IC<sub>50</sub> values are 70, 6 and 6 &micro;M for EAAT1, EAAT2 and EAAT3 respectively and K<sub>i</sub> values are 4.4 and 3.2 &micro;M for EAAT4 and EAAT5. Selective for EAA transporters over ionotropic and metabotropic glutamate receptors. Inhibits glutamate uptake. Hello Bio HB0258
      Receptors & Transporters/Transporters/Glutamate uptake & transport Hello Bio HB0258

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

Density: 1.4±0.1 g/cm3
Boiling Point: 421.7±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.2±3.0 kJ/mol
Flash Point: 208.8±28.7 °C
Index of Refraction: 1.591
Molar Refractivity: 58.0±0.3 cm3
#H bond acceptors: 6
#H bond donors: 4
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.49
ACD/LogD (pH 5.5): -2.32
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.35
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 110 Å2
Polarizability: 23.0±0.5 10-24cm3
Surface Tension: 66.3±3.0 dyne/cm
Molar Volume: 171.8±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) =  -2.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  448.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  299.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.62E-010  (Modified Grain method)
    Subcooled liquid VP: 5.34E-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):  1.31e+004
       log Kow used: -2.05 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  36930 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 :   7.43E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.110E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.05  (KowWin est)
  Log Kaw used:  -14.517  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.467
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7136
   Biowin2 (Non-Linear Model)     :   0.5933
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.4375  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.3122  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2816
   Biowin6 (MITI Non-Linear Model):   0.0974
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5317
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  7.12E-005 Pa (5.34E-007 mm Hg)
  Log Koa (Koawin est  ): 12.467
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0421 
       Octanol/air (Koa) model:  0.719 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.603 
       Mackay model           :  0.771 
       Octanol/air (Koa) model:  0.983 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  60.1431 E-12 cm3/molecule-sec
      Half-Life =     0.178 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.134 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.687 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  55.98
      Log Koc:  1.748 

 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: -2.05 (estimated)

 Volatilization from Water:
    Henry LC:  7.43E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.219E+013  hours   (5.078E+011 days)
    Half-Life from Model Lake :  1.33E+014  hours   (5.54E+012 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       1.25e-008       4.27         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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