ChemSpider 2D Image | Eptapirone | C16H23N7O2

Eptapirone

  • Molecular FormulaC16H23N7O2
  • Average mass345.400 Da
  • Monoisotopic mass345.191315 Da
  • ChemSpider ID181024

More details:

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

1,2,4-Triazine-3,5(2H,4H)-dione, 4-methyl-2-[4-[4-(2-pyrimidinyl)-1-piperazinyl]butyl]- [ACD/Index Name]
179756-85-5 [RN]
3M824XRO8N
4-Methyl-2-(4-(4-(2-pyrimidinyl)-1-piperazinyl)butyl)-as-triazine-3,5(2H,4H)-dione.
4-Methyl-2-{4-[4-(2-pyrimidinyl)-1-piperazinyl]butyl}-1,2,4-triazin-3,5(2H,4H)-dion [German] [ACD/IUPAC Name]
4-Methyl-2-{4-[4-(2-pyrimidinyl)-1-piperazinyl]butyl}-1,2,4-triazine-3,5(2H,4H)-dione [ACD/IUPAC Name]
4-Méthyl-2-{4-[4-(2-pyrimidinyl)-1-pipérazinyl]butyl}-1,2,4-triazine-3,5(2H,4H)-dione [French] [ACD/IUPAC Name]
4-methyl-2-{4-[4-(pyrimidin-2-yl)piperazin-1-yl]butyl}-2,3,4,5-tetrahydro-1,2,4-triazine-3,5-dione
eptapirona [Spanish] [INN]
eptapirone [French] [INN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

7801 [DBID]
D02576 [DBID]
F 11440 [DBID]
  • Miscellaneous

    • Bio Activity:

      5-HT Receptor MedChem Express HY-19946
      F 11440 is a potent, selective, high efficacy 5-HT1A receptor agonist with marked anxiolytic and antidepressant potential.;Target: 5-HT1A;The affinity of F 11440 for 5-HT1Abinding sites (pKi, 8.33) was higher than that of buspirone (pKi , 7.50), and somewhat lower than that of flesinoxan (pKi , 8.91).In vivo, F 11440 was 4- to 20-fold more potent than flesinoxan, and 30- to 60-fold more potent than buspirone, in exerting 5-HT1A agonist activity at pre- and postsynaptic receptors in rats (measured by, for example, its ability to decrease hippocampal extracellular serotonin (5-HT) levels and to increase plasma corticosterone levels, respectively). F 11440, shown here to be a potent, selective, high efficacy 5-HT1Areceptor agonist, appears to have the potential to exert marked anxiolytic and antidepressant activity in humans.[1] MedChem Express HY-19946
      GPCR/G protein; Neuronal Signaling; MedChem Express HY-19946

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

Density: 1.4±0.1 g/cm3
Boiling Point: 517.4±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 79.0±3.0 kJ/mol
Flash Point: 266.7±32.9 °C
Index of Refraction: 1.667
Molar Refractivity: 95.1±0.5 cm3
#H bond acceptors: 9
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: -0.86
ACD/LogD (pH 5.5): -1.22
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.43
ACD/BCF (pH 7.4): 1.02
ACD/KOC (pH 7.4): 27.86
Polar Surface Area: 85 Å2
Polarizability: 37.7±0.5 10-24cm3
Surface Tension: 58.6±7.0 dyne/cm
Molar Volume: 255.6±7.0 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) =  0.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  544.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  233.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.15E-011  (Modified Grain method)
    Subcooled liquid VP: 2.02E-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):  163
       log Kow used: 0.35 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  944.79 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.40E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.207E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.35  (KowWin est)
  Log Kaw used:  -12.242  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.592
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1726
   Biowin2 (Non-Linear Model)     :   0.0018
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9263  (months      )
   Biowin4 (Primary Survey Model) :   2.7734  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1710
   Biowin6 (MITI Non-Linear Model):   0.0020
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0161
 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):  2.69E-007 Pa (2.02E-009 mm Hg)
  Log Koa (Koawin est  ): 12.592
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  11.1 
       Octanol/air (Koa) model:  0.959 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  0.987 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 148.2563 E-12 cm3/molecule-sec
      Half-Life =     0.072 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.866 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  546.8
      Log Koc:  2.738 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.35 (estimated)

 Volatilization from Water:
    Henry LC:  1.4E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.772E+010  hours   (3.238E+009 days)
    Half-Life from Model Lake : 8.479E+011  hours   (3.533E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       0.000109        1.73         1000       
   Water     47.9            1.44e+003    1000       
   Soil      52              2.88e+003    1000       
   Sediment  0.0952          1.3e+004     0          
     Persistence Time: 1.2e+003 hr

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