ChemSpider 2D Image | WAY-213,613 | C16H13BrF2N2O4

WAY-213,613

  • Molecular FormulaC16H13BrF2N2O4
  • Average mass415.186 Da
  • Monoisotopic mass414.002655 Da
  • ChemSpider ID9706528

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(2S)-2-amino-3-{[4-(2-bromo-4,5-difluorophenoxy)phenyl]carbamoyl}propanoic acid
868359-05-1 [RN]
L-Asparagine, N-[4-(2-bromo-4,5-difluorophenoxy)phenyl]- [ACD/Index Name]
MFCD09971111
N-[4-(2-Brom-4,5-difluorphenoxy)phenyl]-L-asparagin [German] [ACD/IUPAC Name]
N-[4-(2-Bromo-4,5-difluorophenoxy)phenyl]-L-asparagine [ACD/IUPAC Name]
N-[4-(2-Bromo-4,5-difluorophénoxy)phényl]-L-asparagine [French] [ACD/IUPAC Name]
N4-[4-(2-Bromo-4,5-difluorophenoxy)phenyl)]-L-asparagine
WAY 213613
WAY-213,613 [Wiki]
More...
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Bio Activity:

      Glutamate Transporters Tocris Bioscience 2652
      Neurotransmitter Transporters Tocris Bioscience 2652
      Potent, non-substrate EAAT2 inhibitor Tocris Bioscience 2652
      Potent, non-substrate inhibitor of EAAT2 (GLT-1) that displays > 44-fold selectivity over EAAT1 and EAAT3 (IC50 values are 85, 3787 and 5004 nM for EAAT2, EAAT3 and EAAT1 respectively). Exhibits no ac tivity towards ionotropic and metabotropic glutamate receptors. Tocris Bioscience 2652
      Potent, non-substrate inhibitor of EAAT2 (GLT-1) that displays > 44-fold selectivity over EAAT1 and EAAT3 (IC50 values are 85, 3787 and 5004 nM for EAAT2, EAAT3 and EAAT1 respectively). Exhibits no activity towards ionotropic and metabotropic glutamate receptors. Tocris Bioscience 2652
      Transporters Tocris Bioscience 2652

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

Density: 1.7±0.1 g/cm3
Boiling Point: 565.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 89.4±3.0 kJ/mol
Flash Point: 295.9±30.1 °C
Index of Refraction: 1.632
Molar Refractivity: 89.0±0.3 cm3
#H bond acceptors: 6
#H bond donors: 4
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.97
ACD/LogD (pH 5.5): -0.30
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.20
ACD/LogD (pH 7.4): -0.40
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 102 Å2
Polarizability: 35.3±0.5 10-24cm3
Surface Tension: 60.2±3.0 dyne/cm
Molar Volume: 249.4±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) =  -0.22

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  578.85  (Adapted Stein & Brown method)
    Melting Pt (deg C):  318.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.3E-013  (Modified Grain method)
    Subcooled liquid VP: 2.62E-010 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):  1.57
       log Kow used: -0.22 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  82.323 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 :   1.48E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.524E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.22  (KowWin est)
  Log Kaw used:  -16.218  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.998
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.6119
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6085  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.8335  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2628
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0978
 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):  3.49E-008 Pa (2.62E-010 mm Hg)
  Log Koa (Koawin est  ): 15.998
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  85.9 
       Octanol/air (Koa) model:  2.44E+003 
   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 =  82.2460 E-12 cm3/molecule-sec
      Half-Life =     0.130 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.561 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    :  586.2
      Log Koc:  2.768 

 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: -0.22 (estimated)

 Volatilization from Water:
    Henry LC:  1.48E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.061E+014  hours   (3.359E+013 days)
    Half-Life from Model Lake : 8.794E+015  hours   (3.664E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       1.15e-007       3.12         1000       
   Water     53.5            4.32e+003    1000       
   Soil      46.4            8.64e+003    1000       
   Sediment  0.106           3.89e+004    0          
     Persistence Time: 1.52e+003 hr

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