ChemSpider 2D Image | Spiramide | C22H26FN3O2

Spiramide

  • Molecular FormulaC22H26FN3O2
  • Average mass383.459 Da
  • Monoisotopic mass383.200897 Da
  • ChemSpider ID61493

More details:

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

1,3,8-Triazaspiro[4.5]decan-4-one, 8-[3-(4-fluorophenoxy)propyl]-1-phenyl- [ACD/Index Name]
510-74-7 [RN]
8-(3-(4-Fluorophenoxy)propyl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
8-[3-(4-Fluorophenoxy)propyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one [ACD/IUPAC Name]
8-[3-(4-Fluorophénoxy)propyl]-1-phényl-1,3,8-triazaspiro[4.5]décan-4-one [French] [ACD/IUPAC Name]
8-[3-(4-Fluorphenoxy)propyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-on [German] [ACD/IUPAC Name]
AMI-193
espiramida [Spanish] [INN]
espiramida
fluroxyspiramine
More...

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

1665 [DBID]
471LF4O004 [DBID]
CHEBI:64207 [DBID]
NCGC00024633-01 [DBID]
R 5808 [DBID]
Tocris-0524 [DBID]
UNII:471LF4O004 [DBID]
UNII-471LF4O004 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Chemical Class:

      An azaspiro compound that consists of 1,3,8-triazaspiro[4.5]decan-4-one having a phenyl group attached to N-1 and a 3-(4-fluorophenoxy)propyl attached to N-8. Selective 5-HT antagonist, which binds to 5-HT<smallsub>2</smallsub> sites as potently as spiperone but has lower affinity for 5-HT<smallsub>2C</smallsub> receptors. Also a high affinity D<smallsub>2</smallsub> receptor antagonist (Ki = 3 nM ). Lacks the disruptive effect of spiperone on animal behaviour. ChEBI CHEBI:64207
      An azaspiro compound that consists of 1,3,8-triazaspiro[4.5]decan-4-one having a phenyl group attached to N-1 and a 3-(4-fluorophenoxy)propyl attached to N-8. Selective 5-HT antagonist, which binds to 5-HT2 sites as potently as spiperone but has lower affinity for 5-HT2C receptors. Also a high affinity D2 receptor antagonist (Ki = 3 nM). Lacks the disruptive effect of spiperone on animal behaviour . ChEBI CHEBI:64207
      An azaspiro compound that consists of 1,3,8-triazaspiro[4.5]decan-4-one having a phenyl group attached to N-1 and a 3-(4-fluorophenoxy)propyl attached to N-8. Selective 5-HT antagonist, which binds to 5-HT2 sites as potently as spiperone but has lower affinity for 5-HT2C receptors. Also a high affinity D2 receptor antagonist (Ki = 3 nM; ). Lacks the disruptive effect of spiperone on animal behavio ur. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:64207

    • Bio Activity:

      7-TM Receptors Tocris Bioscience 524
      D2-like receptor antagonist Tocris Bioscience 0524, 524
      Dopamine Receptors Tocris Bioscience 524
      Non-selective Dopamine Tocris Bioscience 524
      Selective 5-HT antagonist, which binds to 5-HT2 sites as potently as spiperone but has lower affinity for 5-HT2C receptors. Also a high affinity D2 receptor antagonist (Ki = 3 nM). Lacks the disruptiv e effect of spiperone on animal behavior. Tocris Bioscience 0524
      Selective 5-HT antagonist, which binds to 5-HT2 sites as potently as spiperone but has lower affinity for 5-HT2C receptors. Also a high affinity D2 receptor antagonist (Ki = 3 nM). Lacks the disruptive effect of spiperone on animal behavior. Tocris Bioscience 524
  • Gas Chromatography

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

Density: 1.3±0.1 g/cm3
Boiling Point: 609.1±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 90.5±3.0 kJ/mol
Flash Point: 322.2±31.5 °C
Index of Refraction: 1.622
Molar Refractivity: 107.1±0.4 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.37
ACD/LogD (pH 5.5): -0.10
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 1.04
ACD/BCF (pH 7.4): 1.28
ACD/KOC (pH 7.4): 12.08
Polar Surface Area: 45 Å2
Polarizability: 42.5±0.5 10-24cm3
Surface Tension: 55.2±5.0 dyne/cm
Molar Volume: 304.2±5.0 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) =  3.32

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  532.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  227.93  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.66E-011  (Modified Grain method)
    Subcooled liquid VP: 4.02E-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):  5.679
       log Kow used: 3.32 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  661.98 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.72E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.363E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.32  (KowWin est)
  Log Kaw used:  -10.954  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.274
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3693
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.1328  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8659  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1294
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.2005
 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):  5.36E-007 Pa (4.02E-009 mm Hg)
  Log Koa (Koawin est  ): 14.274
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.6 
       Octanol/air (Koa) model:  46.1 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.995 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 300.1473 E-12 cm3/molecule-sec
      Half-Life =     0.036 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.658 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.246E+004
      Log Koc:  4.916 

 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 = 1.855 (BCF = 71.63)
       log Kow used: 3.32 (estimated)

 Volatilization from Water:
    Henry LC:  2.72E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.215E+009  hours   (1.756E+008 days)
    Half-Life from Model Lake : 4.598E+010  hours   (1.916E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               9.54  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:     9.39  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       0.000167        0.855        1000       
   Water     5.36            4.32e+003    1000       
   Soil      94.3            8.64e+003    1000       
   Sediment  0.354           3.89e+004    0          
     Persistence Time: 7.18e+003 hr

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