ChemSpider 2D Image | (RS)-CPP | C8H17N2O5P

(RS)-CPP

  • Molecular FormulaC8H17N2O5P
  • Average mass252.205 Da
  • Monoisotopic mass252.087509 Da
  • ChemSpider ID1191

More details:

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

(±)-3-(2-Carboxypiperazin-4-yl)propyl-1-phosphonic acid
(±)-CPP
(RS)-CPP
100828-16-8 [RN]
2-Piperazinecarboxylic acid, 4-(3-phosphonopropyl)- [ACD/Index Name]
3-(2-carboxypiperazin-4-yl)propyl-1-phosphonic acid
4-(3-Phosphonopropyl)-2-piperazincarbonsäure [German] [ACD/IUPAC Name]
4-(3-Phosphonopropyl)-2-piperazinecarboxylic acid [ACD/IUPAC Name]
4-(3-Phosphonopropyl)piperazine-2-carboxylic acid
9075-64-3 [RN]
More...

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

98Y1I8ZD4M [DBID]
UNII:98Y1I8ZD4M [DBID]
C104_SIGMA [DBID]
EU-0100322 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Chemical Class:

      Glutamate EU-OpenScreen [C-104]

    • Bio Activity:

      <p>Potent, selective and competitive NMDA receptor antagonist which reversibly binds to the glutamate binding site. Crosses the blood brain barrier and is active in vivo. Shows various effects (e.g. supresses seizure activity, interferes with addiction paradigms, blocks LTP and LTD and impairs learning and memory). <a title="(R)-CPP | NMDAR antagonist | Hello Bio" href="/rcpp.html">(R)-CPP</a> also available.</p> Hello Bio HB0036
      Biochemicals & small molecules/Antagonists & inhibitors Hello Bio HB0036
      Glutamate (Ionotropic) Receptors Tocris Bioscience 173
      Ion Channels Tocris Bioscience 173
      Ion channels/Ligand-gated ion channel/Ionotropic glutamate receptors/NMDA Hello Bio HB0036
      Ligand-gated Ion Channels Tocris Bioscience 173
      Potent NMDA antagonist Tocris Bioscience 0173, 173
      Potent NMDA antagonist. R-enantiomer also available. Tocris Bioscience 173
      Potent NMDA antagonist. Separate isomer (R)-CPP also available (Cat. No. 0247). Tocris Bioscience 0173, 173
      Potent, selective and competitive NMDA receptor antagonist. Shows anticonvulsant activity. Hello Bio HB0036
      Potent, selective, competitive NMDA receptor antagonist Hello Bio HB0036

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

Density: 1.4±0.1 g/cm3
Boiling Point: 546.7±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.2 mmHg at 25°C
Enthalpy of Vaporization: 90.3±6.0 kJ/mol
Flash Point: 284.4±32.9 °C
Index of Refraction: 1.531
Molar Refractivity: 55.4±0.3 cm3
#H bond acceptors: 7
#H bond donors: 4
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: -2.18
ACD/LogD (pH 5.5): -5.07
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -5.60
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 120 Å2
Polarizability: 22.0±0.5 10-24cm3
Surface Tension: 61.3±3.0 dyne/cm
Molar Volume: 179.0±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) =  -3.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  480.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  304.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.95E-013  (Modified Grain method)
    Subcooled liquid VP: 2.58E-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):  4.892e+005
       log Kow used: -3.98 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 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 :   2.09E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.323E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -3.98  (KowWin est)
  Log Kaw used:  -20.068  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.088
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6487
   Biowin2 (Non-Linear Model)     :   0.2607
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7761  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6247  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3113
   Biowin6 (MITI Non-Linear Model):   0.0533
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1173
 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):  3.44E-008 Pa (2.58E-010 mm Hg)
  Log Koa (Koawin est  ): 16.088
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  87.2 
       Octanol/air (Koa) model:  3.01E+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 = 191.7417 E-12 cm3/molecule-sec
      Half-Life =     0.056 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.669 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    :  709.7
      Log Koc:  2.851 

 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: -3.98 (estimated)

 Volatilization from Water:
    Henry LC:  2.09E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.449E+018  hours   (1.854E+017 days)
    Half-Life from Model Lake : 4.853E+019  hours   (2.022E+018 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       3.95e-011       1.34         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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