ChemSpider 2D Image | 9-ETHYL-3-{[4-(2-FLUOROBENZOYL)PIPERAZIN-1-YL]METHYL}CARBAZOLE | C26H26FN3O

9-ETHYL-3-{[4-(2-FLUOROBENZOYL)PIPERAZIN-1-YL]METHYL}CARBAZOLE

  • Molecular FormulaC26H26FN3O
  • Average mass415.503 Da
  • Monoisotopic mass415.205994 Da
  • ChemSpider ID3504425

More details:

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

{4-[(9-Ethyl-9H-carbazol-3-yl)methyl]-1-piperazinyl}(2-fluorophenyl)methanone [ACD/IUPAC Name]
{4-[(9-Éthyl-9H-carbazol-3-yl)méthyl]-1-pipérazinyl}(2-fluorophényl)méthanone [French] [ACD/IUPAC Name]
{4-[(9-Ethyl-9H-carbazol-3-yl)methyl]-1-piperazinyl}(2-fluorphenyl)methanon [German] [ACD/IUPAC Name]
9-ETHYL-3-{[4-(2-FLUOROBENZOYL)PIPERAZIN-1-YL]METHYL}-9H-CARBAZOLE
9-ETHYL-3-{[4-(2-FLUOROBENZOYL)PIPERAZIN-1-YL]METHYL}CARBAZOLE
Methanone, [4-[(9-ethyl-9H-carbazol-3-yl)methyl]-1-piperazinyl](2-fluorophenyl)- [ACD/Index Name]
[4-(9-Ethyl-9H-carbazol-3-ylmethyl)-piperazin-1-yl]-(2-fluoro-phenyl)-methanone
[4-[(9-ethylcarbazol-3-yl)methyl]piperazin-1-yl]-(2-fluorophenyl)methanone
{4-[(9-ethyl-9H-carbazol-3-yl)methyl]piperazin-1-yl}(2-fluorophenyl)methanone
354535-62-9 [RN]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 553.3±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 83.4±3.0 kJ/mol
    Flash Point: 288.4±30.1 °C
    Index of Refraction: 1.637
    Molar Refractivity: 122.0±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.82
    ACD/LogD (pH 5.5): 4.25
    ACD/BCF (pH 5.5): 812.36
    ACD/KOC (pH 5.5): 3297.51
    ACD/LogD (pH 7.4): 4.62
    ACD/BCF (pH 7.4): 1888.26
    ACD/KOC (pH 7.4): 7664.75
    Polar Surface Area: 28 Å2
    Polarizability: 48.4±0.5 10-24cm3
    Surface Tension: 45.9±7.0 dyne/cm
    Molar Volume: 339.9±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) =  4.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  552.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  237.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.42E-012  (Modified Grain method)
    Subcooled liquid VP: 1.25E-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):  0.02438
       log Kow used: 4.56 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.44737 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.40E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.440E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.56  (KowWin est)
  Log Kaw used:  -13.656  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.216
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.4606
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3102  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8911  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3862
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.4722
 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):  1.67E-007 Pa (1.25E-009 mm Hg)
  Log Koa (Koawin est  ): 18.216
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  18 
       Octanol/air (Koa) model:  4.04E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 329.3281 E-12 cm3/molecule-sec
      Half-Life =     0.032 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.384 Min
   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    :  9.075E+005
      Log Koc:  5.958 

 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 = 2.810 (BCF = 645.3)
       log Kow used: 4.56 (estimated)

 Volatilization from Water:
    Henry LC:  5.4E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.21E+012  hours   (9.209E+010 days)
    Half-Life from Model Lake : 2.411E+013  hours   (1.005E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              59.15  percent
    Total biodegradation:        0.55  percent
    Total sludge adsorption:    58.60  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       9.52e-007       0.78         1000       
   Water     3.51            4.32e+003    1000       
   Soil      90.3            8.64e+003    1000       
   Sediment  6.18            3.89e+004    0          
     Persistence Time: 8.66e+003 hr

    Click to predict properties on the Chemicalize site


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