ChemSpider 2D Image | NFPS | C24H24FNO3

NFPS

  • Molecular FormulaC24H24FNO3
  • Average mass393.451 Da
  • Monoisotopic mass393.174011 Da
  • ChemSpider ID4470793

More details:

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

405225-21-0 [RN]
Glycine, N-[3-([1,1'-biphenyl]-4-yloxy)-3-(4-fluorophenyl)propyl]-N-methyl- [ACD/Index Name]
N-[3-(4-Biphenylyloxy)-3-(4-fluorophenyl)propyl]-N-methylglycine [ACD/IUPAC Name]
N-[3-(4-Biphénylyloxy)-3-(4-fluorophényl)propyl]-N-méthylglycine [French] [ACD/IUPAC Name]
N-[3-(4-Biphenylyloxy)-3-(4-fluorphenyl)propyl]-N-methylglycin [German] [ACD/IUPAC Name]
N-[3-(Biphenyl-4-yloxy)-3-(4-fluorophenyl)propyl]-N-methylglycine
NFPS
(?)-NFPS |
(±)-NFPS |
(±)-NFPS |
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  • Experimental Physico-chemical Properties

    • Experimental Solubility:

      Soluble to 10 mM in DMSO and to 5 mM in ethanol Tocris Bioscience 2789
      Soluble to 10 mM in DMSO and to 5 mM in ethanol with gentle warming Tocris Bioscience 2789
  • Miscellaneous

    • Bio Activity:

      Glycine Transporters Tocris Bioscience 2789
      Neurotransmitter Transporters Tocris Bioscience 2789
      Selective non-transportable GlyT1 inhibitor Tocris Bioscience 2789
      Selective, non-transportable inhibitor of GlyT1 which displays no activity at GABA or glutamate receptors (IC50 values are 2.8, 9.8 and 56000 nM for hGlyT1, rGlyT1 and rGlyT2 respectively). Enhances the amplitude of the NMDA component of glutamatergic EPSCs. Tocris Bioscience 2789
      Selective, non-transportable inhibitor of GlyT1 which displays no activity at GABA or glutamate receptors (IC50 values are 2.8, 9.8 and 56000 nM for hGlyT1, rGlyT1 and rGlyT2 respectively). Enhances the amplitude of the NMDA component of glutamatergic EPSCs. Tocris Bioscience 2789
      Selective, non-transportable inhibitor of GlyT1 which displays no activity at GABA or glutamate receptors (IC50 values are 2.8, 9.8 and 56000 nM for hGlyT1, rGlyT1 and rGlyT2 respectively). Enhances the amplitude of the NMDA component of glutamatergic EPSCs. R-enantiomer also available. Tocris Bioscience 2789
      Transporters Tocris Bioscience 2789

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

Density: 1.2±0.1 g/cm3
Boiling Point: 572.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 90.3±3.0 kJ/mol
Flash Point: 300.3±30.1 °C
Index of Refraction: 1.587
Molar Refractivity: 110.5±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 5.09
ACD/LogD (pH 5.5): 2.38
ACD/BCF (pH 5.5): 9.60
ACD/KOC (pH 5.5): 34.26
ACD/LogD (pH 7.4): 2.38
ACD/BCF (pH 7.4): 9.56
ACD/KOC (pH 7.4): 34.11
Polar Surface Area: 50 Å2
Polarizability: 43.8±0.5 10-24cm3
Surface Tension: 47.2±3.0 dyne/cm
Molar Volume: 328.8±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) =  3.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  599.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  321.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.41E-014  (Modified Grain method)
    Subcooled liquid VP: 7.53E-011 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):  0.06553
       log Kow used: 3.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0090242 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 :   2.99E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.694E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.09  (KowWin est)
  Log Kaw used:  -10.913  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.003
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1223
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9964  (months      )
   Biowin4 (Primary Survey Model) :   3.4731  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0963
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8649
 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):  1E-008 Pa (7.53E-011 mm Hg)
  Log Koa (Koawin est  ): 14.003
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  299 
       Octanol/air (Koa) model:  24.7 
   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 = 122.6413 E-12 cm3/molecule-sec
      Half-Life =     0.087 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.047 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    :  2.017E+005
      Log Koc:  5.305 

 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: 3.09 (estimated)

 Volatilization from Water:
    Henry LC:  2.99E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.884E+009  hours   (1.618E+008 days)
    Half-Life from Model Lake : 4.237E+010  hours   (1.766E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               6.53  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.40  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       0.0252          2.09         1000       
   Water     12.5            1.44e+003    1000       
   Soil      87.1            2.88e+003    1000       
   Sediment  0.388           1.3e+004     0          
     Persistence Time: 2.08e+003 hr

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