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Search term: C23H26FN3O2 (Found by molecular formula)
ChemSpider 2D Image | {4-[3-(5-fluoro-1H-indol-3-yl)propyl]piperazino}(4-methoxyphenyl)methanone | C23H26FN3O2

{4-[3-(5-fluoro-1H-indol-3-yl)propyl]piperazino}(4-methoxyphenyl)methanone

  • Molecular FormulaC23H26FN3O2
  • Average mass395.470 Da
  • Monoisotopic mass395.200897 Da
  • ChemSpider ID2088698

More details:

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

{4-[3-(5-Fluor-1H-indol-3-yl)propyl]-1-piperazinyl}(4-methoxyphenyl)methanon [German] [ACD/IUPAC Name]
{4-[3-(5-Fluoro-1H-indol-3-yl)propyl]-1-piperazinyl}(4-methoxyphenyl)methanone [ACD/IUPAC Name]
{4-[3-(5-Fluoro-1H-indol-3-yl)propyl]-1-pipérazinyl}(4-méthoxyphényl)méthanone [French] [ACD/IUPAC Name]
{4-[3-(5-fluoro-1H-indol-3-yl)propyl]piperazino}(4-methoxyphenyl)methanone
Methanone, [4-[3-(5-fluoro-1H-indol-3-yl)propyl]-1-piperazinyl](4-methoxyphenyl)- [ACD/Index Name]
5-fluoro-3-(3-{4-[(4-methoxyphenyl)carbonyl]piperazin-1-yl}propyl)-1H-indole

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

Maybridge3_001942 [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: 605.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 90.0±3.0 kJ/mol
Flash Point: 319.9±31.5 °C
Index of Refraction: 1.619
Molar Refractivity: 112.6±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.44
ACD/LogD (pH 5.5): 2.28
ACD/BCF (pH 5.5): 17.56
ACD/KOC (pH 5.5): 132.83
ACD/LogD (pH 7.4): 3.31
ACD/BCF (pH 7.4): 188.01
ACD/KOC (pH 7.4): 1422.31
Polar Surface Area: 49 Å2
Polarizability: 44.6±0.5 10-24cm3
Surface Tension: 51.2±3.0 dyne/cm
Molar Volume: 321.0±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) =  3.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  544.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  233.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.19E-011  (Modified Grain method)
    Subcooled liquid VP: 2.08E-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):  4.532
       log Kow used: 3.35 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.6279 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.00E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.366E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.35  (KowWin est)
  Log Kaw used:  -15.689  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.039
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0593
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4763  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.2166  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0218
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0215
 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):  2.77E-007 Pa (2.08E-009 mm Hg)
  Log Koa (Koawin est  ): 19.039
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  10.8 
       Octanol/air (Koa) model:  2.69E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 319.6959 E-12 cm3/molecule-sec
      Half-Life =     0.033 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.089 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.734E+005
      Log Koc:  5.675 

 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 = 1.877 (BCF = 75.28)
       log Kow used: 3.35 (estimated)

 Volatilization from Water:
    Henry LC:  5E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.329E+014  hours   (9.703E+012 days)
    Half-Life from Model Lake :  2.54E+015  hours   (1.058E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              10.04  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:     9.88  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       6.16e-009       0.803        1000       
   Water     5.22            4.32e+003    1000       
   Soil      94.4            8.64e+003    1000       
   Sediment  0.374           3.89e+004    0          
     Persistence Time: 7.33e+003 hr

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