ChemSpider 2D Image | (S)-CPW 399 | C10H13N3O4

(S)-CPW 399

  • Molecular FormulaC10H13N3O4
  • Average mass239.228 Da
  • Monoisotopic mass239.090607 Da
  • ChemSpider ID571232

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(S)-2-AMINO-3-(1,3,5,7-PENTAHYDRO-2,4-DIOXO-CYCLOPENTA[E]PYRIMIDIN-1-YL) PROIONIC ACID
(S)-CPW 399
3-(2,4-Dioxo-2,3,4,5,6,7-hexahydro-1H-cyclopenta[d]pyrimidin-1-yl)-L-alanin [German] [ACD/IUPAC Name]
3-(2,4-Dioxo-2,3,4,5,6,7-hexahydro-1H-cyclopenta[d]pyrimidin-1-yl)-L-alanine [ACD/IUPAC Name]
3-(2,4-Dioxo-2,3,4,5,6,7-hexahydro-1H-cyclopenta[d]pyrimidin-1-yl)-L-alanine [French] [ACD/IUPAC Name]
389888-02-2 [RN]
L-Alanine, 3-(2,3,4,5,6,7-hexahydro-2,4-dioxo-1H-cyclopenta[d]pyrimidin-1-yl)- [ACD/Index Name]
(<em>S</em>)-&α
(2S)-2-amino-3-(2,4-dioxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl)propanoic acid
(2S)-2-amino-3-{2,4-dioxo-1H,2H,3H,4H,5H,6H,7H-cyclopenta[d]pyrimidin-1-yl}propanoic acid
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  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Bio Activity:

      Glutamate (Ionotropic) Receptors Tocris Bioscience 1543
      Ion Channels Tocris Bioscience 1543
      Ligand-gated Ion Channels Tocris Bioscience 1543
      Novel subtype-selective and weakly desensitizing AMPA receptor partial agonist (Ki values are 44, 109, 223, 1890 and 2090 nM at GluR5, GluR1, GluR2, GluR3 and GluR4 receptors respectively). Exhibits p otent agonist activity at GluR1 and GluR2 subunit-containing AMPA receptors (EC50 values are 24.9 and 13.9 ?M respectively) and is excitotoxic in vitro. Tocris Bioscience 1543
      Novel subtype-selective and weakly desensitizing AMPA receptor partial agonist (Ki values are 44, 109, 223, 1890 and 2090 nM at GluR5, GluR1, GluR2, GluR3 and GluR4 receptors respectively). Exhibits potent agonist activity at GluR1 and GluR2 subunit-containing AMPA receptors (EC50 values are 24.9 and 13.9 ?M respectively) and is excitotoxic in vitro. Tocris Bioscience 1543
      Novel subtype-selective and weakly desensitizing AMPA receptor partial agonist (Ki values are 44, 109, 223, 1890 and 2090 nM at GluR5, GluR1, GluR2, GluR3 and GluR4 receptors respectively). Exhibits potent agonist activity at GluR1 and GluR2 subunit-containing AMPA receptors (EC50 values are 24.9 and 13.9 muM respectively) and is excitotoxic in vitro. Tocris Bioscience 1543
      Subtype-selective weakly desensitizing AMPA agonist Tocris Bioscience 1543

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

Density: 1.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.643
Molar Refractivity: 56.7±0.4 cm3
#H bond acceptors: 7
#H bond donors: 4
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: -0.41
ACD/LogD (pH 5.5): -3.06
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.07
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 113 Å2
Polarizability: 22.5±0.5 10-24cm3
Surface Tension: 78.1±5.0 dyne/cm
Molar Volume: 156.9±5.0 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) =  -3.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  567.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  316.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.73E-013  (Modified Grain method)
    Subcooled liquid VP: 5.24E-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):  4168
       log Kow used: -3.01 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4641.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   Incomplete
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.062E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Can Not Estimate (can not calculate HenryLC)

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8602
   Biowin2 (Non-Linear Model)     :   0.7965
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0595  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9314  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2728
   Biowin6 (MITI Non-Linear Model):   0.0765
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7002
 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):  6.99E-008 Pa (5.24E-010 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  42.9 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  70.3487 E-12 cm3/molecule-sec
      Half-Life =     0.152 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.825 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.393750 E-17 cm3/molecule-sec
      Half-Life =     0.155 Days (at 7E11 mol/cm3)
      Half-Life =      3.720 Hrs
   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    :  10
      Log Koc:  1.000 

 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: -3.01 (estimated)

 Volatilization from Water:
    Henry LC:  2.06E-017 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River: 4.392E+013  hours   (1.83E+012 days)
    Half-Life from Model Lake : 4.792E+014  hours   (1.996E+013 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       2.09e-006       1.84         1000       
   Water     39              360          1000       
   Soil      60.9            720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr

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