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ChemSpider 2D Image | Buspirone | C21H31N5O2

Buspirone

  • Molecular FormulaC21H31N5O2
  • Average mass385.503 Da
  • Monoisotopic mass385.247772 Da
  • ChemSpider ID2383

More details:



Featured data source



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

Buspirone [Wiki]
251-489-4 [EINECS]
253-072-2 [EINECS]
36505-84-7 [RN]
8-[4-(4-Pyrimidin-2-yl-piperazin-1-yl)-butyl]-8-aza-spiro[4.5]decane-7,9-dione
8-[4-[4-(2-Pyrimidinyl)-1-piperazinyl]butyl]-8-azaspiro[4.5]decane-7,9-dione
8-{4-[4-(2-Pyrimidinyl)-1-piperazinyl]butyl}-8-azaspiro[4.5]decan-7,9-dion [German] [ACD/IUPAC Name]
8-{4-[4-(2-Pyrimidinyl)-1-piperazinyl]butyl}-8-azaspiro[4.5]decane-7,9-dione [ACD/IUPAC Name]
8-{4-[4-(2-Pyrimidinyl)-1-pipérazinyl]butyl}-8-azaspiro[4.5]décane-7,9-dione [French] [ACD/IUPAC Name]
8-{4-[4-(pyrimidin-2-yl)piperazin-1-yl]butyl}-8-azaspiro[4.5]decane-7,9-dione
More...

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

3456 [DBID]
MJ 9022-1 [DBID]
TK65WKS8HL [DBID]
BAS 00928841 [DBID]
Biomol-NT_000108 [DBID]
BPBio1_000547 [DBID]
BPBio1_001403 [DBID]
BRN 0964904 [DBID]
BSPBio_000497 [DBID]
Buspar®|MJ-9022-1 [DBID]
More...
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Toxicity:

      Organic Compound; Amine; Amide; Drug; Anti-Anxiety Agent; Anxiolytic; Hypnotic and Sedative; Serotonin Agonist; Metabolite; Synthetic Compound; Serotonin Receptor Agonist Toxin, Toxin-Target Database T3D2807
    • Safety:

      N05BE01 Wikidata Q412194
    • Chemical Class:

      An azaspiro compound that is 8-azaspiro[4.5]decane-7,9-dione substituted at the nitrogen atom by a 4-(piperazin-1-yl)butyl group which in turn is substituted by a pyrimidin-2-yl group at the <element> N</element><smallsup>4</smallsup> position. ChEBI CHEBI:3223
    • Therapeutical Effect:

      Serotonin Agonists Sean Ekins
  • Gas Chromatography
    • Retention Index (Kovats):

      3290 (estimated with error: 89) NIST Spectra mainlib_248867, replib_247214, replib_312959, replib_334846
    • Retention Index (Normal Alkane):

      3258.5 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 15 m; Column type: Capillary; Description: 100 0C (0.4 min) ^ 25 0C/min -> 200 0C ^ 10 0C/min -> 290 0C (10 min); CAS no: 36505847; Active phase: HG-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Rasanen, I.; Kontinen, I.; Nokua, J.; Ojanpera, I.; Vuori, E., Precise gas chromatography with retention time locking in comprehensive toxicological screening for drugs in blood, J. Chromatogr. B, 788, 2003, 243-250.) NIST Spectra nist ri
      3258.2 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 15 m; Column type: Capillary; Description: 70 0C (0.7 min) ^ 20 0C/min -> 140 0C ^ 10 0C/min -> 290 0C (9.5 min); CAS no: 36505847; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Rasanen, I.; Ojanpera, I.; Vartiovaara, J.; Vuori, E.; Sunila, P., The advantage of dual-column approach and retention indices combined with refined reporting in gas chromatographic drug screening, J. Hi. Res. Chromatogr., 19, 1996, 313-321.) NIST Spectra nist ri

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

Density: 1.2±0.1 g/cm3
Boiling Point: 613.9±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 91.1±3.0 kJ/mol
Flash Point: 325.1±34.3 °C
Index of Refraction: 1.604
Molar Refractivity: 106.8±0.4 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.43
ACD/LogD (pH 5.5): 0.95
ACD/BCF (pH 5.5): 1.03
ACD/KOC (pH 5.5): 9.65
ACD/LogD (pH 7.4): 2.60
ACD/BCF (pH 7.4): 45.39
ACD/KOC (pH 7.4): 423.13
Polar Surface Area: 70 Å2
Polarizability: 42.4±0.5 10-24cm3
Surface Tension: 62.4±5.0 dyne/cm
Molar Volume: 310.7±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) =  2.31
    Log Kow (Exper. database match) =  2.63
       Exper. Ref:  Takacs-Novak,K (1995) (in press)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  580.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  250.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.17E-013  (Modified Grain method)
    Subcooled liquid VP: 2.31E-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):  21.35
       log Kow used: 2.63 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2714.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.54E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.941E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.63  (exp database)
  Log Kaw used:  -11.201  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.831
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0304
   Biowin2 (Non-Linear Model)     :   0.0002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6255  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.5621  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1172
   Biowin6 (MITI Non-Linear Model):   0.0043
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.0303
 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):  3.08E-008 Pa (2.31E-010 mm Hg)
  Log Koa (Koawin est  ): 13.831
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  97.4 
       Octanol/air (Koa) model:  16.6 
   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 = 164.5844 E-12 cm3/molecule-sec
      Half-Life =     0.065 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.780 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    :  5922
      Log Koc:  3.772 

 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 = 1.325 (BCF = 21.14)
       log Kow used: 2.63 (expkow database)

 Volatilization from Water:
    Henry LC:  1.54E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.465E+009  hours   (3.11E+008 days)
    Half-Life from Model Lake : 8.143E+010  hours   (3.393E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               3.52  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.42  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       0.00235         1.56         1000       
   Water     10.7            4.32e+003    1000       
   Soil      89.2            8.64e+003    1000       
   Sediment  0.126           3.89e+004    0          
     Persistence Time: 4.84e+003 hr




                    

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