ChemSpider 2D Image | 3-{2-[4-(4-Fluorophenyl)-4-hydroxy-1-piperidinyl]ethyl}-1H-indol-4-ol | C21H23FN2O2

3-{2-[4-(4-Fluorophenyl)-4-hydroxy-1-piperidinyl]ethyl}-1H-indol-4-ol

  • Molecular FormulaC21H23FN2O2
  • Average mass354.418 Da
  • Monoisotopic mass354.174347 Da
  • ChemSpider ID10513091

More details:

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

1H-Indol-4-ol, 3-[2-[4-(4-fluorophenyl)-4-hydroxy-1-piperidinyl]ethyl]- [ACD/Index Name]
3-{2-[4-(4-Fluorophenyl)-4-hydroxy-1-piperidinyl]ethyl}-1H-indol-4-ol [ACD/IUPAC Name]
3-{2-[4-(4-Fluorophényl)-4-hydroxy-1-pipéridinyl]éthyl}-1H-indol-4-ol [French] [ACD/IUPAC Name]
3-{2-[4-(4-Fluorphenyl)-4-hydroxy-1-piperidinyl]ethyl}-1H-indol-4-ol [German] [ACD/IUPAC Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 590.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 92.7±3.0 kJ/mol
Flash Point: 311.0±30.1 °C
Index of Refraction: 1.666
Molar Refractivity: 100.5±0.3 cm3
#H bond acceptors: 4
#H bond donors: 3
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.00
ACD/LogD (pH 5.5): -0.15
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.14
ACD/LogD (pH 7.4): 1.48
ACD/BCF (pH 7.4): 4.35
ACD/KOC (pH 7.4): 49.14
Polar Surface Area: 59 Å2
Polarizability: 39.9±0.5 10-24cm3
Surface Tension: 61.3±3.0 dyne/cm
Molar Volume: 270.5±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) =  3.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  513.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  219.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.03E-013  (Modified Grain method)
    Subcooled liquid VP: 7.1E-011 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):  454.9
       log Kow used: 3.16 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1484 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.38E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.182E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.16  (KowWin est)
  Log Kaw used:  -17.012  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.172
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.4499
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5236  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8796  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1395
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8316
 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):  9.47E-009 Pa (7.1E-011 mm Hg)
  Log Koa (Koawin est  ): 20.172
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  317 
       Octanol/air (Koa) model:  3.65E+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 = 311.1420 E-12 cm3/molecule-sec
      Half-Life =     0.034 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.751 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    :  2.537E+005
      Log Koc:  5.404 

 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 = 1.730 (BCF = 53.74)
       log Kow used: 3.16 (estimated)

 Volatilization from Water:
    Henry LC:  2.38E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.631E+015  hours   (1.93E+014 days)
    Half-Life from Model Lake : 5.052E+016  hours   (2.105E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               7.30  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.17  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       8.44e-009       0.825        1000       
   Water     5.95            4.32e+003    1000       
   Soil      93.8            8.64e+003    1000       
   Sediment  0.255           3.89e+004    0          
     Persistence Time: 6.92e+003 hr

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