ChemSpider 2D Image | (4-tert-Butyl-phenyl)-[4-(2-fluoro-phenyl)-piperazin-1-yl]-methanone | C21H25FN2O

(4-tert-Butyl-phenyl)-[4-(2-fluoro-phenyl)-piperazin-1-yl]-methanone

  • Molecular FormulaC21H25FN2O
  • Average mass340.434 Da
  • Monoisotopic mass340.195099 Da
  • ChemSpider ID685394

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

(4-tert-Butyl-phenyl)-[4-(2-fluoro-phenyl)-piperazin-1-yl]-methanone
[4-(2-Fluorophenyl)-1-piperazinyl][4-(2-methyl-2-propanyl)phenyl]methanone [ACD/IUPAC Name]
[4-(2-Fluorophényl)-1-pipérazinyl][4-(2-méthyl-2-propanyl)phényl]méthanone [French] [ACD/IUPAC Name]
[4-(2-Fluorphenyl)-1-piperazinyl][4-(2-methyl-2-propanyl)phenyl]methanon [German] [ACD/IUPAC Name]
Methanone, [4-(1,1-dimethylethyl)phenyl][4-(2-fluorophenyl)-1-piperazinyl]- [ACD/Index Name]
(4-tert-butylphenyl)[4-(2-fluorophenyl)piperazin-1-yl]methanone
(4-tert-butylphenyl)-[4-(2-fluorophenyl)piperazin-1-yl]methanone
[4-(tert-butyl)phenyl][4-(2-fluorophenyl)piperazino]methanone
1-(4-tert-butylbenzoyl)-4-(2-fluorophenyl)piperazine
4-(tert-butyl)phenyl 4-(2-fluorophenyl)piperazinyl ketone
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AO-990/15068164 [DBID]
BAS 03559685 [DBID]
ZINC00279580 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 481.2±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 74.6±3.0 kJ/mol
    Flash Point: 244.8±28.7 °C
    Index of Refraction: 1.566
    Molar Refractivity: 98.1±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.69
    ACD/LogD (pH 5.5): 4.22
    ACD/BCF (pH 5.5): 951.92
    ACD/KOC (pH 5.5): 4716.84
    ACD/LogD (pH 7.4): 4.22
    ACD/BCF (pH 7.4): 952.16
    ACD/KOC (pH 7.4): 4718.03
    Polar Surface Area: 24 Å2
    Polarizability: 38.9±0.5 10-24cm3
    Surface Tension: 42.6±3.0 dyne/cm
    Molar Volume: 300.7±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) =  4.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  437.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  180.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.39E-008  (Modified Grain method)
    Subcooled liquid VP: 9.99E-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):  0.9111
       log Kow used: 4.56 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.5443 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.19E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.175E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.56  (KowWin est)
  Log Kaw used:  -9.048  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.608
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.4036
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5188  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1340  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0280
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.6231
 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):  0.000133 Pa (9.99E-007 mm Hg)
  Log Koa (Koawin est  ): 13.608
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0225 
       Octanol/air (Koa) model:  9.95 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.449 
       Mackay model           :  0.643 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  99.6737 E-12 cm3/molecule-sec
      Half-Life =     0.107 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.288 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.546 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.853E+004
      Log Koc:  4.455 

 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 = 2.807 (BCF = 641.8)
       log Kow used: 4.56 (estimated)

 Volatilization from Water:
    Henry LC:  2.19E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.933E+007  hours   (2.055E+006 days)
    Half-Life from Model Lake : 5.381E+008  hours   (2.242E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              59.15  percent
    Total biodegradation:        0.55  percent
    Total sludge adsorption:    58.60  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       7.18e-005       2.58         1000       
   Water     3.52            4.32e+003    1000       
   Soil      90.3            8.64e+003    1000       
   Sediment  6.19            3.89e+004    0          
     Persistence Time: 8.64e+003 hr

    Click to predict properties on the Chemicalize site


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