ChemSpider 2D Image | (-)-Selfotel | C7H14NO5P

(-)-Selfotel

  • Molecular FormulaC7H14NO5P
  • Average mass223.163 Da
  • Monoisotopic mass223.060959 Da
  • ChemSpider ID5037097

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(-)-Selfotel
(2R,4S)-4-(Phosphonomethyl)-2-piperidincarbonsäure [German] [ACD/IUPAC Name]
(2R,4S)-4-(Phosphonomethyl)-2-piperidinecarboxylic acid [ACD/IUPAC Name]
(2R,4S)-4-(Phosphonomethyl)piperidine-2-carboxylic acid
113229-61-1 [RN]
2-Piperidinecarboxylic acid, 4-(phosphonomethyl)-, (2R,4S)- [ACD/Index Name]
Acide (2R,4S)-4-(phosphonométhyl)-2-pipéridinecarboxylique [French] [ACD/IUPAC Name]
CGS-19755
cis-(-)-(2R,4S)-4-Phosphonomethyl-piperidine-2-carboxylic acid
cis-4-(Phosphonomethyl)pipecolic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

C13735 [DBID]
CGS 19755 [DBID]
CPDD 0027 [DBID]
D02410 [DBID]
NCGC00025070-01 [DBID]
Tocris-1241 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Bio Activity:

      Glutamate (Ionotropic) Receptors Tocris Bioscience 1241
      Ion Channels Tocris Bioscience 1241
      Ligand-gated Ion Channels Tocris Bioscience 1241
      Potent, competitive NMDA antagonist Tocris Bioscience 1241
      Potent, competitive NMDA receptor antagonist. Anticonvulsant and neuroprotective. Also available as part of the Mixed NMDA Receptor Tocriset?. Tocris Bioscience 1241
      Potent, competitive NMDA receptor antagonist. Anticonvulsant and neuroprotective. Also available as part of the Mixed NMDA Receptor Tocriset™. Tocris Bioscience 1241

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

Density: 1.4±0.1 g/cm3
Boiling Point: 508.6±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.8 mmHg at 25°C
Enthalpy of Vaporization: 85.3±6.0 kJ/mol
Flash Point: 261.4±32.9 °C
Index of Refraction: 1.521
Molar Refractivity: 47.2±0.3 cm3
#H bond acceptors: 6
#H bond donors: 4
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: -2.31
ACD/LogD (pH 5.5): -5.28
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -5.40
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 117 Å2
Polarizability: 18.7±0.5 10-24cm3
Surface Tension: 60.7±3.0 dyne/cm
Molar Volume: 155.0±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) =  -2.77

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  474.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  287.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.7E-013  (Modified Grain method)
    Subcooled liquid VP: 3.89E-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):  6.504e+004
       log Kow used: -2.77 (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 :   5.59E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.122E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.77  (KowWin est)
  Log Kaw used:  -16.641  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.871
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8678
   Biowin2 (Non-Linear Model)     :   0.8310
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0950  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9546  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3962
   Biowin6 (MITI Non-Linear Model):   0.1010
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9450
 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):  5.19E-008 Pa (3.89E-010 mm Hg)
  Log Koa (Koawin est  ): 13.871
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  57.8 
       Octanol/air (Koa) model:  18.2 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  98.7128 E-12 cm3/molecule-sec
      Half-Life =     0.108 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.300 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    :  208.6
      Log Koc:  2.319 

 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: -2.77 (estimated)

 Volatilization from Water:
    Henry LC:  5.59E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.565E+015  hours   (6.519E+013 days)
    Half-Life from Model Lake : 1.707E+016  hours   (7.112E+014 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       6.33e-008       2.6          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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