ChemSpider 2D Image | eltoprazine | C12H16N2O2

eltoprazine

  • Molecular FormulaC12H16N2O2
  • Average mass220.268 Da
  • Monoisotopic mass220.121185 Da
  • ChemSpider ID59265

More details:

Featured data source
The Merck Index Online

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

1-(2,3-Dihydro-1,4-benzodioxin-5-yl)piperazin [German] [ACD/IUPAC Name]
1-(2,3-Dihydro-1,4-benzodioxin-5-yl)piperazine [ACD/IUPAC Name]
1-(2,3-Dihydro-1,4-benzodioxin-5-yl)pipérazine [French] [ACD/IUPAC Name]
510M006KO6
98206-09-8 [RN]
98224-03-4 [RN]
eltoprazine [INN]
Piperazine, 1-(2,3-dihydro-1,4-benzodioxin-5-yl)- [ACD/Index Name]
(eltoprazine)1-(2,3-Dihydro-benzo[1,4]dioxin-5-yl)-piperazine
1-(1,4-Benzodioxan-5-yl)piperazine
More...

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

6072 [DBID]
DU-28853 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Bio Activity:

      5-HT Receptor MedChem Express HY-16687
      Eltoprazine(DU28853) is a serenic or antiaggressive agent which as an agonist at the 5-HT1A and 5-HT1B receptors and as an antagonist at the 5-HT2C receptor. MedChem Express
      Eltoprazine(DU28853) is a serenic or antiaggressive agent which as an agonist at the 5-HT1A and 5-HT1B receptors and as an antagonist at the 5-HT2C receptor.; IC50 value:; Target: 5-HT1A/1B agonist; 5-HT2C antagonist; in vitro: The binding of [3H]eltoprazine to whole tissue sections was saturable and revealed an apparent dissociation constant (Kd) of 11 nM. MedChem Express HY-16687
      Eltoprazine(DU28853) is a serenic or antiaggressive agent which as an agonist at the 5-HT1A and 5-HT1B receptors and as an antagonist at the 5-HT2C receptor.;IC50 value:;Target: 5-HT1A/1B agonist; 5-HT2C antagonist;In vitro: The binding of [3H]eltoprazine to whole tissue sections was saturable and revealed an apparent dissociation constant (Kd) of 11 nM. Specific [3H]eltoprazine binding was completely displaced by 5-HT; conversely, unlabelled eltoprazine reduced [3H]5-HT binding to the levels of non-specific binding [1]. Eltoprazine evoked membrane changes that were similar to but much weaker than those induced by 5HT. Both the 5HT- and eltoprazine-evoked membrane hyperpolarizations were largely suppressed in the presence of spiperone [2].;In vivo: eltoprazine is extremely effective in suppressing dyskinesia in experimental models, although this effect was accompanied by a partial worsening of the therapeutic effect of l-dopa. Interestingly, eltoprazine was found to (synergistical MedChem Express HY-16687
      GPCR/G protein MedChem Express HY-16687
      GPCR/G protein; Neuronal Signaling; MedChem Express HY-16687

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

Density: 1.2±0.1 g/cm3
Boiling Point: 384.3±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 63.3±3.0 kJ/mol
Flash Point: 186.2±27.9 °C
Index of Refraction: 1.563
Molar Refractivity: 60.6±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.76
ACD/LogD (pH 5.5): -1.69
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.12
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 5.62
Polar Surface Area: 34 Å2
Polarizability: 24.0±0.5 10-24cm3
Surface Tension: 42.6±3.0 dyne/cm
Molar Volume: 186.6±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) =  1.59

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  344.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  122.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.92E-005  (Modified Grain method)
    Subcooled liquid VP: 0.00018 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):  1.522e+004
       log Kow used: 1.59 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  61129 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.75E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.656E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.59  (KowWin est)
  Log Kaw used:  -9.145  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.735
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8551
   Biowin2 (Non-Linear Model)     :   0.9632
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3658  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4395  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5388
   Biowin6 (MITI Non-Linear Model):   0.3699
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7118
 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):  0.024 Pa (0.00018 mm Hg)
  Log Koa (Koawin est  ): 10.735
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000125 
       Octanol/air (Koa) model:  0.0133 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00449 
       Mackay model           :  0.0099 
       Octanol/air (Koa) model:  0.516 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 319.7517 E-12 cm3/molecule-sec
      Half-Life =     0.033 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.085 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0072 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  195.1
      Log Koc:  2.290 

 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 = 0.527 (BCF = 3.366)
       log Kow used: 1.59 (estimated)

 Volatilization from Water:
    Henry LC:  1.75E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.965E+007  hours   (2.069E+006 days)
    Half-Life from Model Lake : 5.417E+008  hours   (2.257E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               2.00  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.91  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       0.000195        0.803        1000       
   Water     31.2            900          1000       
   Soil      68.8            1.8e+003     1000       
   Sediment  0.0831          8.1e+003     0          
     Persistence Time: 1.22e+003 hr

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