Found 198 results

Search term: DATA_SOURCE in ('Ecker Research Group')
ChemSpider 2D Image | 1-(4-{3-[4-(4-Fluorophenyl)-1-piperazinyl]-2-hydroxypropoxy}phenyl)ethanone | C21H25FN2O3

1-(4-{3-[4-(4-Fluorophenyl)-1-piperazinyl]-2-hydroxypropoxy}phenyl)ethanone

  • Molecular FormulaC21H25FN2O3
  • Average mass372.433 Da
  • Monoisotopic mass372.184906 Da
  • ChemSpider ID3646915

More details:

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

1-(4-{3-[4-(4-Fluorophenyl)-1-piperazinyl]-2-hydroxypropoxy}phenyl)ethanone [ACD/IUPAC Name]
1-(4-{3-[4-(4-Fluorophényl)-1-pipérazinyl]-2-hydroxypropoxy}phényl)éthanone [French] [ACD/IUPAC Name]
1-(4-{3-[4-(4-fluorophenyl)piperazin-1-yl]-2-hydroxypropoxy}phenyl)ethanone
1-(4-{3-[4-(4-Fluorphenyl)-1-piperazinyl]-2-hydroxypropoxy}phenyl)ethanon [German] [ACD/IUPAC Name]
Ethanone, 1-[4-[3-[4-(4-fluorophenyl)-1-piperazinyl]-2-hydroxypropoxy]phenyl]- [ACD/Index Name]
1-(4-(3-(4-(4-fluorophenyl)piperazin-1-yl)-2-hydroxypropoxy)phenyl)ethanone
1-(4-{3-[4-(4-fluorophenyl)piperazin-1-yl]-2-hydroxypropoxy}phenyl)ethan-1-one
1-(4-{3-[4-(4-Fluoro-phenyl)-piperazin-1-yl]-2-hydroxy-propoxy}-phenyl)-ethanone
214627-82-4 [RN]
CHEMBL146565
More...

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

EU-0012033 [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: 554.2±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 87.9±3.0 kJ/mol
Flash Point: 289.0±30.1 °C
Index of Refraction: 1.573
Molar Refractivity: 101.7±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 3.26
ACD/LogD (pH 5.5): 1.86
ACD/BCF (pH 5.5): 7.97
ACD/KOC (pH 5.5): 70.81
ACD/LogD (pH 7.4): 2.97
ACD/BCF (pH 7.4): 102.89
ACD/KOC (pH 7.4): 914.51
Polar Surface Area: 53 Å2
Polarizability: 40.3±0.5 10-24cm3
Surface Tension: 46.7±3.0 dyne/cm
Molar Volume: 308.9±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) =  2.32

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  475.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  201.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.44E-011  (Modified Grain method)
    Subcooled liquid VP: 1.04E-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):  479.7
       log Kow used: 2.32 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  19470 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.47E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.471E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.32  (KowWin est)
  Log Kaw used:  -15.221  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.541
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3528
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5389  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9322  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1192
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.8317
 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):  1.39E-007 Pa (1.04E-009 mm Hg)
  Log Koa (Koawin est  ): 17.541
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  21.6 
       Octanol/air (Koa) model:  8.53E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 206.0129 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.623 Hrs
   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    :  539.4
      Log Koc:  2.732 

 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 = -0.402 (BCF = 0.396)
       log Kow used: 2.32 (estimated)

 Volatilization from Water:
    Henry LC:  1.47E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.686E+013  hours   (3.203E+012 days)
    Half-Life from Model Lake : 8.385E+014  hours   (3.494E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               2.68  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.58  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       5.64e-008       1.25         1000       
   Water     15.6            4.32e+003    1000       
   Soil      84.3            8.64e+003    1000       
   Sediment  0.101           3.89e+004    0          
     Persistence Time: 4.03e+003 hr

Click to predict properties on the Chemicalize site


Advertisement