ChemSpider 2D Image | 3-{[4-(4-fluorophenyl)piperazino]methyl}-2-methyl-1H-indole | C20H22FN3

3-{[4-(4-fluorophenyl)piperazino]methyl}-2-methyl-1H-indole

  • Molecular FormulaC20H22FN3
  • Average mass323.407 Da
  • Monoisotopic mass323.179779 Da
  • ChemSpider ID642959

More details:

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

1H-Indole, 3-[[4-(4-fluorophenyl)-1-piperazinyl]methyl]-2-methyl- [ACD/Index Name]
3-{[4-(4-Fluorophenyl)-1-piperazinyl]methyl}-2-methyl-1H-indole [ACD/IUPAC Name]
3-{[4-(4-Fluorophényl)-1-pipérazinyl]méthyl}-2-méthyl-1H-indole [French] [ACD/IUPAC Name]
3-{[4-(4-fluorophenyl)piperazino]methyl}-2-methyl-1H-indole
3-{[4-(4-Fluorphenyl)-1-piperazinyl]methyl}-2-methyl-1H-indol [German] [ACD/IUPAC Name]
3-{[4-(4-FLUOROPHENYL)PIPERAZIN-1-YL]METHYL}-2-METHYL-1H-INDOLE

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

Maybridge2_000113 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 503.2±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 77.2±3.0 kJ/mol
Flash Point: 258.1±30.1 °C
Index of Refraction: 1.650
Molar Refractivity: 96.3±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.77
ACD/LogD (pH 5.5): 2.92
ACD/BCF (pH 5.5): 52.60
ACD/KOC (pH 5.5): 284.45
ACD/LogD (pH 7.4): 3.98
ACD/BCF (pH 7.4): 604.80
ACD/KOC (pH 7.4): 3270.67
Polar Surface Area: 22 Å2
Polarizability: 38.2±0.5 10-24cm3
Surface Tension: 53.2±3.0 dyne/cm
Molar Volume: 264.0±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) =  3.92

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  456.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  192.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.14E-009  (Modified Grain method)
    Subcooled liquid VP: 3.48E-007 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):  41.16
       log Kow used: 3.92 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  36.248 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.25E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.348E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.92  (KowWin est)
  Log Kaw used:  -10.760  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.680
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.5723
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4931  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7501  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2719
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.9362
 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):  4.64E-005 Pa (3.48E-007 mm Hg)
  Log Koa (Koawin est  ): 14.680
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0647 
       Octanol/air (Koa) model:  117 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.7 
       Mackay model           :  0.838 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 367.0258 E-12 cm3/molecule-sec
      Half-Life =     0.029 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    20.982 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.769 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.808E+005
      Log Koc:  5.448 

 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 = 2.316 (BCF = 206.9)
       log Kow used: 3.92 (estimated)

 Volatilization from Water:
    Henry LC:  4.25E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.477E+009  hours   (1.032E+008 days)
    Half-Life from Model Lake : 2.703E+010  hours   (1.126E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              26.55  percent
    Total biodegradation:        0.29  percent
    Total sludge adsorption:    26.26  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       3.07e-006       0.699        1000       
   Water     4.14            4.32e+003    1000       
   Soil      94.4            8.64e+003    1000       
   Sediment  1.43            3.89e+004    0          
     Persistence Time: 8.04e+003 hr

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