ChemSpider 2D Image | 2-[(4-{2-[Bis(4-fluorophenyl)methoxy]ethyl}-1-piperazinyl)methyl]-1H-indole | C28H29F2N3O

2-[(4-{2-[Bis(4-fluorophenyl)methoxy]ethyl}-1-piperazinyl)methyl]-1H-indole

  • Molecular FormulaC28H29F2N3O
  • Average mass461.546 Da
  • Monoisotopic mass461.227875 Da
  • ChemSpider ID8157351

More details:

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

1H-Indole, 2-[[4-[2-[bis(4-fluorophenyl)methoxy]ethyl]-1-piperazinyl]methyl]- [ACD/Index Name]
2-[(4-{2-[Bis(4-fluorophenyl)methoxy]ethyl}-1-piperazinyl)methyl]-1H-indole [ACD/IUPAC Name]
2-[(4-{2-[Bis(4-fluorophényl)méthoxy]éthyl}-1-pipérazinyl)méthyl]-1H-indole [French] [ACD/IUPAC Name]
2-[(4-{2-[bis(4-fluorophenyl)methoxy]ethyl}piperazin-1-yl)methyl]-1H-indole
2-[(4-{2-[Bis(4-fluorphenyl)methoxy]ethyl}-1-piperazinyl)methyl]-1H-indol [German] [ACD/IUPAC Name]
2-((4-(2-(bis(4-fluorophenyl)methoxy)ethyl)piperazin-1-yl)methyl)-1H-indole
2-(4-{2-[Bis-(4-fluoro-phenyl)-methoxy]-ethyl}-piperazin-1-ylmethyl)-1H-indole

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

Density: 1.2±0.1 g/cm3
Boiling Point: 584.7±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 87.4±3.0 kJ/mol
Flash Point: 307.4±28.7 °C
Index of Refraction: 1.624
Molar Refractivity: 131.6±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 4.19
ACD/LogD (pH 5.5): 3.09
ACD/BCF (pH 5.5): 38.06
ACD/KOC (pH 5.5): 109.21
ACD/LogD (pH 7.4): 4.78
ACD/BCF (pH 7.4): 1883.32
ACD/KOC (pH 7.4): 5403.36
Polar Surface Area: 32 Å2
Polarizability: 52.2±0.5 10-24cm3
Surface Tension: 50.6±3.0 dyne/cm
Molar Volume: 372.7±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) =  4.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  565.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  243.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.46E-012  (Modified Grain method)
    Subcooled liquid VP: 5.71E-010 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):  1.822
       log Kow used: 4.51 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.0896 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.94E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.200E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.51  (KowWin est)
  Log Kaw used:  -15.101  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.611
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -1.8501
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   0.8470  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6230  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5753
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.2138
 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):  7.61E-008 Pa (5.71E-010 mm Hg)
  Log Koa (Koawin est  ): 19.611
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  39.4 
       Octanol/air (Koa) model:  1E+007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 438.5441 E-12 cm3/molecule-sec
      Half-Life =     0.024 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    17.561 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    :  2.881E+007
      Log Koc:  7.460 

 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 = 2.769 (BCF = 587.7)
       log Kow used: 4.51 (estimated)

 Volatilization from Water:
    Henry LC:  1.94E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.484E+013  hours   (2.702E+012 days)
    Half-Life from Model Lake : 7.073E+014  hours   (2.947E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              56.55  percent
    Total biodegradation:        0.53  percent
    Total sludge adsorption:    56.03  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       7.81e-008       0.585        1000       
   Water     3.56            4.32e+003    1000       
   Soil      90.9            8.64e+003    1000       
   Sediment  5.56            3.89e+004    0          
     Persistence Time: 8.59e+003 hr

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