ChemSpider 2D Image | 1-{4-[4-(2,4-Difluorobenzoyl)-1-piperazinyl]-3-fluorophenyl}-1-butanone | C21H21F3N2O2

1-{4-[4-(2,4-Difluorobenzoyl)-1-piperazinyl]-3-fluorophenyl}-1-butanone

  • Molecular FormulaC21H21F3N2O2
  • Average mass390.399 Da
  • Monoisotopic mass390.155518 Da
  • ChemSpider ID1073580

More details:

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

1-{4-[4-(2,4-Difluorbenzoyl)-1-piperazinyl]-3-fluorphenyl}-1-butanon [German] [ACD/IUPAC Name]
1-{4-[4-(2,4-Difluorobenzoyl)-1-piperazinyl]-3-fluorophenyl}-1-butanone [ACD/IUPAC Name]
1-{4-[4-(2,4-Difluorobenzoyl)-1-pipérazinyl]-3-fluorophényl}-1-butanone [French] [ACD/IUPAC Name]
1-{4-[4-(2,4-Difluorobenzoyl)piperazin-1-yl]-3-fluorophenyl}butan-1-one
1-Butanone, 1-[4-[4-(2,4-difluorobenzoyl)-1-piperazinyl]-3-fluorophenyl]- [ACD/Index Name]
1-(4-{4-[(2,4-difluorophenyl)carbonyl]piperazin-1-yl}-3-fluorophenyl)butan-1-one
1-(4-{4-[(2,4-difluorophenyl)carbonyl]piperazinyl}-3-fluorophenyl)butan-1-one
1-{4-[4-(2,4-Difluoro-benzoyl)-piperazin-1-yl]-3-fluoro-phenyl}-butan-1-one
piperazine, 1-(2,4-difluorobenzoyl)-4-[2-fluoro-4-(1-oxobutyl)phenyl]-

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

A2794/0118052 [DBID]
ZINC01097630 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 552.4±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 83.3±3.0 kJ/mol
Flash Point: 287.9±30.1 °C
Index of Refraction: 1.558
Molar Refractivity: 98.9±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.77
ACD/LogD (pH 5.5): 3.36
ACD/BCF (pH 5.5): 209.52
ACD/KOC (pH 5.5): 1596.40
ACD/LogD (pH 7.4): 3.36
ACD/BCF (pH 7.4): 209.52
ACD/KOC (pH 7.4): 1596.41
Polar Surface Area: 41 Å2
Polarizability: 39.2±0.5 10-24cm3
Surface Tension: 44.3±3.0 dyne/cm
Molar Volume: 307.0±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) =  3.71

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  466.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  196.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.96E-009  (Modified Grain method)
    Subcooled liquid VP: 1.91E-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):  2.386
       log Kow used: 3.71 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  55.044 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.71E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.373E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.71  (KowWin est)
  Log Kaw used:  -11.819  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.529
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -1.8566
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   0.7841  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.2201  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0102
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.2788
 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):  2.55E-005 Pa (1.91E-007 mm Hg)
  Log Koa (Koawin est  ): 15.529
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.118 
       Octanol/air (Koa) model:  830 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.81 
       Mackay model           :  0.904 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  98.3429 E-12 cm3/molecule-sec
      Half-Life =     0.109 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.305 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.857 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.065E+004
      Log Koc:  4.027 

 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 = 1.316 (BCF = 20.71)
       log Kow used: 3.71 (estimated)

 Volatilization from Water:
    Henry LC:  3.71E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.118E+010  hours   (1.299E+009 days)
    Half-Life from Model Lake : 3.402E+011  hours   (1.417E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              18.76  percent
    Total biodegradation:        0.23  percent
    Total sludge adsorption:    18.53  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       4.56e-007       2.61         1000       
   Water     4.41            4.32e+003    1000       
   Soil      94.7            8.64e+003    1000       
   Sediment  0.861           3.89e+004    0          
     Persistence Time: 7.84e+003 hr

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