ChemSpider 2D Image | 5-{3-[4-(4-Fluorophenyl)-1-piperazinyl]propyl}-8-hydroxy-1-methyl-5,6,7,8-tetrahydropyrrolo[3,2-c]azepin-4(1H)-one | C22H29FN4O2

5-{3-[4-(4-Fluorophenyl)-1-piperazinyl]propyl}-8-hydroxy-1-methyl-5,6,7,8-tetrahydropyrrolo[3,2-c]azepin-4(1H)-one

  • Molecular FormulaC22H29FN4O2
  • Average mass400.490 Da
  • Monoisotopic mass400.227448 Da
  • ChemSpider ID8128435

More details:

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

5-{3-[4-(4-Fluorophenyl)-1-piperazinyl]propyl}-8-hydroxy-1-methyl-5,6,7,8-tetrahydropyrrolo[3,2-c]azepin-4(1H)-one [ACD/IUPAC Name]
5-{3-[4-(4-Fluorophényl)-1-pipérazinyl]propyl}-8-hydroxy-1-méthyl-5,6,7,8-tétrahydropyrrolo[3,2-c]azépin-4(1H)-one [French] [ACD/IUPAC Name]
5-{3-[4-(4-Fluorphenyl)-1-piperazinyl]propyl}-8-hydroxy-1-methyl-5,6,7,8-tetrahydropyrrolo[3,2-c]azepin-4(1H)-on [German] [ACD/IUPAC Name]
Pyrrolo[3,2-c]azepin-4(1H)-one, 5-[3-[4-(4-fluorophenyl)-1-piperazinyl]propyl]-5,6,7,8-tetrahydro-8-hydroxy-1-methyl- [ACD/Index Name]
191592-09-3 [RN]
5-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-8-hydroxy-1-methyl-7,8-dihydro-6H-pyrrolo[3,2-c]azepin-4-one
5-{3-[4-(4-fluorophenyl)piperazin-1-yl]propyl}-8-hydroxy-1-methyl-1H,4H,5H,6H,7H,8H-pyrrolo[3,2-c]azepin-4-one
5-ht2 antagonist 1
MFCD31544447

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 613.9±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 95.8±3.0 kJ/mol
    Flash Point: 325.1±31.5 °C
    Index of Refraction: 1.629
    Molar Refractivity: 111.0±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 0.83
    ACD/LogD (pH 5.5): -0.22
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 3.49
    ACD/LogD (pH 7.4): 1.18
    ACD/BCF (pH 7.4): 4.26
    ACD/KOC (pH 7.4): 88.03
    Polar Surface Area: 52 Å2
    Polarizability: 44.0±0.5 10-24cm3
    Surface Tension: 48.7±7.0 dyne/cm
    Molar Volume: 312.3±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) =  1.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  548.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  235.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.13E-014  (Modified Grain method)
    Subcooled liquid VP: 5.82E-012 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):  117.4
       log Kow used: 1.65 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  19580 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.29E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.405E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.65  (KowWin est)
  Log Kaw used:  -18.590  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.240
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2948
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5033  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0423  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0373
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.0099
 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):  7.76E-010 Pa (5.82E-012 mm Hg)
  Log Koa (Koawin est  ): 20.240
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.87E+003 
       Octanol/air (Koa) model:  4.27E+007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 325.4299 E-12 cm3/molecule-sec
      Half-Life =     0.033 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.664 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  5187
      Log Koc:  3.715 

 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 = 0.574 (BCF = 3.751)
       log Kow used: 1.65 (estimated)

 Volatilization from Water:
    Henry LC:  6.29E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.863E+017  hours   (7.762E+015 days)
    Half-Life from Model Lake : 2.032E+018  hours   (8.467E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               2.03  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.93  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       9e-009          0.789        1000       
   Water     33.3            4.32e+003    1000       
   Soil      66.6            8.64e+003    1000       
   Sediment  0.0961          3.89e+004    0          
     Persistence Time: 2.27e+003 hr

    Click to predict properties on the Chemicalize site


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