ChemSpider 2D Image | 6888 | C3H8NO6P

6888

  • Molecular FormulaC3H8NO6P
  • Average mass185.072 Da
  • Monoisotopic mass185.008926 Da
  • ChemSpider ID62074
  • defined stereocentres - 1 of 1 defined stereocentres


More details:



Featured data source



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

206-986-0 [EINECS]
407-41-0 [RN]
6888
L-Serine Phosphate
L-Serine, O-phosphono- [ACD/Index Name]
O-Phospho-L-serine
O-Phosphono-L-serin [German] [ACD/IUPAC Name]
O-Phosphono-L-serine [ACD/IUPAC Name]
O-Phosphono-L-sérine [French] [ACD/IUPAC Name]
O-Phosphoserine
More...

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

bmse000399 [DBID]
C01005 [DBID]
CHEBI:15811 [DBID]
EU-0100886 [DBID]
NCGC00024512-01 [DBID]
P0878_SIGMA [DBID]
RRT [DBID]
Tocris-0238 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Target Organs:

      GluR antagonist TargetMol T1324
    • Chemical Class:

      Glutamate EU-OpenScreen [P 0878]
      The <stereo>L</stereo>-enantiomer of <element>O</element>-phosphoserine. ChEBI CHEBI:15811
    • Bio Activity:

      7-TM Receptors Tocris Bioscience 238
      Amino Acids and Derivatives;NMDA receptor TargetMol T1324
      Glutamate (Metabotropic) Group III Receptors Tocris Bioscience 238
      Glutamate (Metabotropic) Receptors Tocris Bioscience 238
      Group III metabotropic glutamate receptor agonist; analog of L-AP4 (Cat. No. 0103). Neuroprotective against excitotoxicity in cortical cell cultures. Inhibits proliferation and enhances neuronal diffe rentiation in progenitor cells. Tocris Bioscience 0238
      Group III metabotropic glutamate receptor agonist; analog of L-AP4 (Cat. No. 0103). Neuroprotective against excitotoxicity in cortical cell cultures. Inhibits proliferation and enhances neuronal differentiation in progenitor cells. Tocris Bioscience 238
      Group III mGlu agonist Tocris Bioscience 0238, 238
      Neuroscience TargetMol T1324

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.8±0.1 g/cm3
Boiling Point: 475.4±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.6 mmHg at 25°C
Enthalpy of Vaporization: 80.9±6.0 kJ/mol
Flash Point: 241.3±31.5 °C
Index of Refraction: 1.552
Molar Refractivity: 32.7±0.3 cm3
#H bond acceptors: 7
#H bond donors: 5
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: -1.86
ACD/LogD (pH 5.5): -6.04
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -6.78
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 140 Å2
Polarizability: 13.0±0.5 10-24cm3
Surface Tension: 102.0±3.0 dyne/cm
Molar Volume: 102.3±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) =  -4.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  431.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  234.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.94E-010  (Modified Grain method)
    MP  (exp database):  166 dec deg C
    Subcooled liquid VP: 8.34E-009 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):  1e+006
       log Kow used: -4.54 (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 :   4.93E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.159E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -4.54  (KowWin est)
  Log Kaw used:  -17.696  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.156
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8860
   Biowin2 (Non-Linear Model)     :   0.8941
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1792  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0096  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3747
   Biowin6 (MITI Non-Linear Model):   0.1628
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0603
 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):  1.11E-006 Pa (8.34E-009 mm Hg)
  Log Koa (Koawin est  ): 13.156
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.7 
       Octanol/air (Koa) model:  3.52 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.99 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  0.996 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  61.9946 E-12 cm3/molecule-sec
      Half-Life =     0.173 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.070 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.993 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  31.06
      Log Koc:  1.492 

 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: -4.54 (estimated)

 Volatilization from Water:
    Henry LC:  4.93E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.616E+016  hours   (6.732E+014 days)
    Half-Life from Model Lake : 1.762E+017  hours   (7.344E+015 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       3.12e-011       4.14         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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