ChemSpider 2D Image | 1-[4-(7,9-Dioxo-8-azaspiro[4.5]dec-8-yl)butyl]-4-(2-pyrimidinyl)piperazin-1-ium | C21H32N5O2

1-[4-(7,9-Dioxo-8-azaspiro[4.5]dec-8-yl)butyl]-4-(2-pyrimidinyl)piperazin-1-ium

  • Molecular FormulaC21H32N5O2
  • Average mass386.510 Da
  • Monoisotopic mass386.255066 Da
  • ChemSpider ID1265955

  • Charge - Charge

More details:

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

1-[4-(7,9-Dioxo-8-azaspiro[4.5]dec-8-yl)butyl]-4-(2-pyrimidinyl)piperazin-1-ium [ACD/IUPAC Name]
1-[4-(7,9-Dioxo-8-azaspiro[4.5]dec-8-yl)butyl]-4-(2-pyrimidinyl)piperazin-1-ium [German] [ACD/IUPAC Name]
1-[4-(7,9-Dioxo-8-azaspiro[4.5]déc-8-yl)butyl]-4-(2-pyrimidinyl)pipérazin-1-ium [French] [ACD/IUPAC Name]
Piperazinium, 1-[4-(7,9-dioxo-8-azaspiro[4.5]dec-8-yl)butyl]-4-(2-pyrimidinyl)- [ACD/Index Name]
1-[4-(7,9-dioxo-8-azaspiro[4.5]decan-8-yl)butyl]-4-(pyrimidin-2-yl)piperazin-1-ium
33386-08-2 [RN]
buspirone(1+)

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

ZINC01530571 [DBID]
  • Miscellaneous

    • Chemical Class:

      An ammonium ion resulting from the addition of a proton to the piperazine nitrogen that is not attached to the pyrimidinyl group. The major species at pH 7.3. ChEBI CHEBI:132102

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

Density:
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:
Molar Refractivity:
#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: 71 Å2
Polarizability:
Surface Tension:
Molar Volume:

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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