ChemSpider 2D Image | S-14,506 | C24H26FN3O2

S-14,506

  • Molecular FormulaC24H26FN3O2
  • Average mass407.480 Da
  • Monoisotopic mass407.200897 Da
  • ChemSpider ID116528

More details:






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

135722-25-7 [RN]
4-Fluor-N-{2-[4-(7-methoxy-1-naphthyl)-1-piperazinyl]ethyl}benzamid [German] [ACD/IUPAC Name]
4-Fluoro-N-{2-[4-(7-methoxy-1-naphthyl)-1-piperazinyl]ethyl}benzamide [ACD/IUPAC Name]
4-Fluoro-N-{2-[4-(7-méthoxy-1-naphtyl)-1-pipérazinyl]éthyl}benzamide [French] [ACD/IUPAC Name]
4-fluoro-N-{2-[4-(7-methoxynaphthalen-1-yl)piperazin-1-yl]ethyl}benzamide
Benzamide, 4-fluoro-N-[2-[4-(7-methoxy-1-naphthalenyl)-1-piperazinyl]ethyl]- [ACD/Index Name]
S-14,506 [Wiki]
YVO8LE53MI
4-FLUORO-N-(2-[4-(7-METHOXY-NAPHTHALEN-1-YL)-PIPERAZIN-1-YL]-ETHYL)-BENZAMIDE
4-Fluoro-N-[2-[4-(7-methoxy-1-naphthalenyl)-1-piperazinyl]ethyl]-benzamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CHEBI:64101 [DBID]
S-14506 [DBID]
NCGC00025289-01 [DBID]
S 14506 [DBID]
Tocris-1771 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      5 Axon Medchem 1088
      H303;H313;H317;H333;H334;H335;H373 Axon Medchem 1088
      no pictogram Axon Medchem 1088
      P101;P102;P103;P260;P262;P263;P264;P270;P280;P304;P312;P340 Axon Medchem 1088
      Warning Axon Medchem 1088
    • Chemical Class:

      A benzamide obtained by formal condensation of the carboxy group of 4-fluorobenzoic acid with the primary amino group of 2-[4-(7-methoxynaphthalen-1-yl)piperazin-1-yl]ethylamine. Highly potent selecti ve 5-HT<smallsub>1A</smallsub> receptor full agonist (pKi values are 9.0, 6.6, 7.5, 6.6 and <lessthan/> 6.0 for 5-HT<smallsub>1A</smallsub>, 5-HT<smallsub>1B</smallsub>, 5-HT<smallsub>1C</smallsub>, 5 -HT<smallsub>2</smallsub> and 5-HT<smallsub>3</smallsub> receptors respectively). Possibly binds between the agonist binding site and the G protein interaction switch site, affecting the activation me chanism, and may display positive cooperativity. Anxiolytic following central administration in vivo. ChEBI CHEBI:64101

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

Density: 1.2±0.1 g/cm3
Boiling Point: 619.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 91.8±3.0 kJ/mol
Flash Point: 328.3±31.5 °C
Index of Refraction: 1.611
Molar Refractivity: 117.1±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.08
ACD/LogD (pH 5.5): 2.12
ACD/BCF (pH 5.5): 9.21
ACD/KOC (pH 5.5): 55.07
ACD/LogD (pH 7.4): 3.62
ACD/BCF (pH 7.4): 290.30
ACD/KOC (pH 7.4): 1735.34
Polar Surface Area: 45 Å2
Polarizability: 46.4±0.5 10-24cm3
Surface Tension: 47.4±3.0 dyne/cm
Molar Volume: 337.4±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) =  4.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  575.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  247.93  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.2E-012  (Modified Grain method)
    Subcooled liquid VP: 3.17E-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):  0.9105
       log Kow used: 4.08 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  29.07 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.47E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.067E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.08  (KowWin est)
  Log Kaw used:  -15.221  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.301
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3249
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.2698  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9798  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0702
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.1654
 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):  4.23E-008 Pa (3.17E-010 mm Hg)
  Log Koa (Koawin est  ): 19.301
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  71 
       Octanol/air (Koa) model:  4.91E+006 
   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 = 332.6864 E-12 cm3/molecule-sec
      Half-Life =     0.032 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.148 Min
   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    :  6.56E+005
      Log Koc:  5.817 

 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 = 2.438 (BCF = 274.1)
       log Kow used: 4.08 (estimated)

 Volatilization from Water:
    Henry LC:  1.47E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  8.04E+013  hours   (3.35E+012 days)
    Half-Life from Model Lake : 8.771E+014  hours   (3.655E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              33.85  percent
    Total biodegradation:        0.35  percent
    Total sludge adsorption:    33.50  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       1.15e-007       0.772        1000       
   Water     3.97            4.32e+003    1000       
   Soil      93.9            8.64e+003    1000       
   Sediment  2.1             3.89e+004    0          
     Persistence Time: 8.18e+003 hr




                    

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