ChemSpider 2D Image | elopiprazole | C23H22FN3O

elopiprazole

  • Molecular FormulaC23H22FN3O
  • Average mass375.439 Da
  • Monoisotopic mass375.174683 Da
  • ChemSpider ID181013

More details:






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

1-(1-Benzofuran-7-yl)-4-((5-(4-fluorophenyl)-1H-pyrrol-2-yl)methyl)piperazine
1-(1-Benzofuran-7-yl)-4-{[5-(4-fluorophenyl)-1H-pyrrol-2-yl]methyl}piperazine [ACD/IUPAC Name]
1-(1-Benzofuran-7-yl)-4-{[5-(4-fluorophényl)-1H-pyrrol-2-yl]méthyl}pipérazine [French] [ACD/IUPAC Name]
1-(1-Benzofuran-7-yl)-4-{[5-(4-fluorphenyl)-1H-pyrrol-2-yl]methyl}piperazin [German] [ACD/IUPAC Name]
1-(7-Benzofuranyl)-4-((5-(p-Fluorophenyl)pyrrol-2-yl)methyl)piperazine
1-(7-Benzofuranyl)-4-((5-(p-fluorophenyl)pyrrol-2-yl)methyl)piperazine.
115464-77-2 [RN]
419A0R564U
7138
elopiprazol [Spanish] [INN]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 542.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 82.1±3.0 kJ/mol
Flash Point: 282.1±30.1 °C
Index of Refraction: 1.654
Molar Refractivity: 108.4±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.23
ACD/LogD (pH 5.5):
ACD/BCF (pH 5.5):
ACD/KOC (pH 5.5):
ACD/LogD (pH 7.4):
ACD/BCF (pH 7.4):
ACD/KOC (pH 7.4):
Polar Surface Area: 35 Å2
Polarizability: 43.0±0.5 10-24cm3
Surface Tension: 54.0±3.0 dyne/cm
Molar Volume: 295.8±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) =  4.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  522.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  223.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.57E-011  (Modified Grain method)
    Subcooled liquid VP: 7.36E-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):  6.305
       log Kow used: 4.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.8152 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.95E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.364E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.50  (KowWin est)
  Log Kaw used:  -11.919  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.419
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.6517
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4529  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7435  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4435
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.8507
 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):  9.81E-007 Pa (7.36E-009 mm Hg)
  Log Koa (Koawin est  ): 16.419
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.06 
       Octanol/air (Koa) model:  6.44E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.991 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 491.2322 E-12 cm3/molecule-sec
      Half-Life =     0.022 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    15.677 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.993 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.081E+007
      Log Koc:  7.318 

 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 = 2.767 (BCF = 585.2)
       log Kow used: 4.50 (estimated)

 Volatilization from Water:
    Henry LC:  2.95E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.846E+010  hours   (1.602E+009 days)
    Half-Life from Model Lake : 4.195E+011  hours   (1.748E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              56.03  percent
    Total biodegradation:        0.52  percent
    Total sludge adsorption:    55.51  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       8.35e-006       0.522        1000       
   Water     3.58            4.32e+003    1000       
   Soil      91              8.64e+003    1000       
   Sediment  5.45            3.89e+004    0          
     Persistence Time: 8.57e+003 hr




                    

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