ChemSpider 2D Image | gepirone | C19H29N5O2

gepirone

  • Molecular FormulaC19H29N5O2
  • Average mass359.466 Da
  • Monoisotopic mass359.232117 Da
  • ChemSpider ID49836

More details:

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

2,6-Piperidinedione, 4,4-dimethyl-1-[4-[4-(2-pyrimidinyl)-1-piperazinyl]butyl]- [ACD/Index Name]
3,3-Dimethyl-1-[4-[4-(2-pyrimidinyl)-1-piperazinyl]butyl]glutarimide
4,4-dimethyl-1-(4-(4-(pyrimidin-2-yl)piperazin-1-yl)butyl)piperidine-2,6-dione
4,4-Dimethyl-1-[4-[4-(2-pyrimidinyl)-1-piperazinyl]butyl]-2,6-piperidinedione
4,4-Dimethyl-1-{4-[4-(2-pyrimidinyl)-1-piperazinyl]butyl}-2,6-piperidindion [German] [ACD/IUPAC Name]
4,4-Dimethyl-1-{4-[4-(2-pyrimidinyl)-1-piperazinyl]butyl}-2,6-piperidinedione [ACD/IUPAC Name]
4,4-Diméthyl-1-{4-[4-(2-pyrimidinyl)-1-pipérazinyl]butyl}-2,6-pipéridinedione [French] [ACD/IUPAC Name]
4,4-Dimethyl-1-{4-[4-(pyrimidin-2-yl)piperazin-1-yl]butyl}piperidine-2,6-dione
83928-66-9 [RN]
83928-76-1 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

5676 [DBID]
BMY 13805 [DBID]
MJ 13805 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 562.3±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 84.5±3.0 kJ/mol
    Flash Point: 293.8±32.9 °C
    Index of Refraction: 1.542
    Molar Refractivity: 99.0±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 2.95
    ACD/LogD (pH 5.5): 0.41
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 4.87
    ACD/LogD (pH 7.4): 2.05
    ACD/BCF (pH 7.4): 17.43
    ACD/KOC (pH 7.4): 213.37
    Polar Surface Area: 70 Å2
    Polarizability: 39.3±0.5 10-24cm3
    Surface Tension: 46.6±3.0 dyne/cm
    Molar Volume: 314.7±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) =  1.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  551.34  (Adapted Stein & Brown method)
    Melting Pt (deg C):  236.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.01E-012  (Modified Grain method)
    Subcooled liquid VP: 1.35E-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):  319.1
       log Kow used: 1.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  12136 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 :   1.98E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.039E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.44  (KowWin est)
  Log Kaw used:  -11.092  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.532
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0180
   Biowin2 (Non-Linear Model)     :   0.0003
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6831  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.5997  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1178
   Biowin6 (MITI Non-Linear Model):   0.0037
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.7094
 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):  1.8E-007 Pa (1.35E-009 mm Hg)
  Log Koa (Koawin est  ): 12.532
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  16.7 
       Octanol/air (Koa) model:  0.836 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  0.985 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 161.3015 E-12 cm3/molecule-sec
      Half-Life =     0.066 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.796 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1351
      Log Koc:  3.131 

 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 = 0.410 (BCF = 2.569)
       log Kow used: 1.44 (estimated)

 Volatilization from Water:
    Henry LC:  1.98E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.606E+009  hours   (2.336E+008 days)
    Half-Life from Model Lake : 6.116E+010  hours   (2.548E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.96  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.86  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       0.00137         1.59         1000       
   Water     39              4.32e+003    1000       
   Soil      60.9            8.64e+003    1000       
   Sediment  0.0986          3.89e+004    0          
     Persistence Time: 1.97e+003 hr

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