ChemSpider 2D Image | 1-[4-(2-Fluorophenyl)-1-piperazinyl]-2-(2,3,5-trimethylphenoxy)ethanone | C21H25FN2O2

1-[4-(2-Fluorophenyl)-1-piperazinyl]-2-(2,3,5-trimethylphenoxy)ethanone

  • Molecular FormulaC21H25FN2O2
  • Average mass356.434 Da
  • Monoisotopic mass356.190002 Da
  • ChemSpider ID851250

More details:

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

1-[4-(2-Fluorophenyl)-1-piperazinyl]-2-(2,3,5-trimethylphenoxy)ethanone [ACD/IUPAC Name]
1-[4-(2-Fluorophényl)-1-pipérazinyl]-2-(2,3,5-triméthylphénoxy)éthanone [French] [ACD/IUPAC Name]
1-[4-(2-Fluorphenyl)-1-piperazinyl]-2-(2,3,5-trimethylphenoxy)ethanon [German] [ACD/IUPAC Name]
Ethanone, 1-[4-(2-fluorophenyl)-1-piperazinyl]-2-(2,3,5-trimethylphenoxy)- [ACD/Index Name]
1-(2-fluorophenyl)-4-[(2,3,5-trimethylphenoxy)acetyl]piperazine
1-[4-(2-fluorophenyl)piperazin-1-yl]-2-(2,3,5-trimethylphenoxy)ethanone
1-[4-(2-Fluoro-phenyl)-piperazin-1-yl]-2-(2,3,5-trimethyl-phenoxy)-ethanone
667873-94-1 [RN]
AC1LJYTW
AGN-PC-0JYXDG
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AO-081/41753462 [DBID]
ZINC00627857 [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: 536.5±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 81.3±3.0 kJ/mol
    Flash Point: 278.3±30.1 °C
    Index of Refraction: 1.568
    Molar Refractivity: 99.9±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 4.02
    ACD/LogD (pH 5.5): 4.24
    ACD/BCF (pH 5.5): 986.07
    ACD/KOC (pH 5.5): 4837.44
    ACD/LogD (pH 7.4): 4.24
    ACD/BCF (pH 7.4): 986.24
    ACD/KOC (pH 7.4): 4838.30
    Polar Surface Area: 33 Å2
    Polarizability: 39.6±0.5 10-24cm3
    Surface Tension: 44.5±3.0 dyne/cm
    Molar Volume: 305.4±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) =  4.32

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  461.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  194.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.28E-009  (Modified Grain method)
    Subcooled liquid VP: 2.59E-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):  1.169
       log Kow used: 4.32 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11.47 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.76E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.717E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.32  (KowWin est)
  Log Kaw used:  -10.143  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.463
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0687
   Biowin2 (Non-Linear Model)     :   0.0003
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4129  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1359  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2081
   Biowin6 (MITI Non-Linear Model):   0.0006
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.7706
 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):  3.45E-005 Pa (2.59E-007 mm Hg)
  Log Koa (Koawin est  ): 14.463
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0869 
       Octanol/air (Koa) model:  71.3 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.758 
       Mackay model           :  0.874 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 250.4694 E-12 cm3/molecule-sec
      Half-Life =     0.043 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.512 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.816 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.284E+004
      Log Koc:  4.516 

 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 = 2.623 (BCF = 419.7)
       log Kow used: 4.32 (estimated)

 Volatilization from Water:
    Henry LC:  1.76E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.281E+008  hours   (2.617E+007 days)
    Half-Life from Model Lake : 6.851E+009  hours   (2.855E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              46.35  percent
    Total biodegradation:        0.45  percent
    Total sludge adsorption:    45.90  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       1.55e-005       1.02         1000       
   Water     3.75            4.32e+003    1000       
   Soil      92.6            8.64e+003    1000       
   Sediment  3.67            3.89e+004    0          
     Persistence Time: 8.38e+003 hr

    Click to predict properties on the Chemicalize site


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