ChemSpider 2D Image | [4-(4-Fluorophenyl)-1-piperazinyl](4-methoxyphenyl)methanone | C18H19FN2O2

[4-(4-Fluorophenyl)-1-piperazinyl](4-methoxyphenyl)methanone

  • Molecular FormulaC18H19FN2O2
  • Average mass314.354 Da
  • Monoisotopic mass314.143066 Da
  • ChemSpider ID587745

More details:

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

[4-(4-Fluorophenyl)-1-piperazinyl](4-methoxyphenyl)methanone [ACD/IUPAC Name]
[4-(4-Fluorophényl)-1-pipérazinyl](4-méthoxyphényl)méthanone [French] [ACD/IUPAC Name]
[4-(4-Fluoro-phenyl)-piperazin-1-yl]-(4-methoxy-phenyl)-methanone
[4-(4-Fluorphenyl)-1-piperazinyl](4-methoxyphenyl)methanon [German] [ACD/IUPAC Name]
Methanone, [4-(4-fluorophenyl)-1-piperazinyl](4-methoxyphenyl)- [ACD/Index Name]
[4-(4-fluorophenyl)piperazin-1-yl](4-methoxyphenyl)methanone
[4-(4-fluorophenyl)piperazin-1-yl]-(4-methoxyphenyl)methanone
1-(4-fluorophenyl)-4-(4-methoxybenzoyl)piperazine
304668-42-6 [RN]
4-(4-fluorophenyl)piperazinyl 4-methoxyphenyl ketone
More...

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

AK-968/36929012 [DBID]
BAS 00500834 [DBID]
ZINC00037595 [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: 499.5±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 76.8±3.0 kJ/mol
    Flash Point: 255.9±28.7 °C
    Index of Refraction: 1.584
    Molar Refractivity: 86.3±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.25
    ACD/LogD (pH 5.5): 2.59
    ACD/BCF (pH 5.5): 54.64
    ACD/KOC (pH 5.5): 609.15
    ACD/LogD (pH 7.4): 2.59
    ACD/BCF (pH 7.4): 54.92
    ACD/KOC (pH 7.4): 612.18
    Polar Surface Area: 33 Å2
    Polarizability: 34.2±0.5 10-24cm3
    Surface Tension: 46.1±3.0 dyne/cm
    Molar Volume: 258.0±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) =  2.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  426.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  172.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.58E-008  (Modified Grain method)
    Subcooled liquid VP: 1.88E-006 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):  47.47
       log Kow used: 2.73 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  109.83 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.02E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.862E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.73  (KowWin est)
  Log Kaw used:  -10.688  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.418
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0753
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7304  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.4022  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1764
   Biowin6 (MITI Non-Linear Model):   0.0007
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9517
 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):  0.000251 Pa (1.88E-006 mm Hg)
  Log Koa (Koawin est  ): 13.418
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.012 
       Octanol/air (Koa) model:  6.43 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.302 
       Mackay model           :  0.489 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 115.6884 E-12 cm3/molecule-sec
      Half-Life =     0.092 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.109 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.395 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2788
      Log Koc:  3.445 

 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 = 1.399 (BCF = 25.08)
       log Kow used: 2.73 (estimated)

 Volatilization from Water:
    Henry LC:  5.02E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.068E+009  hours   (8.616E+007 days)
    Half-Life from Model Lake : 2.256E+010  hours   (9.399E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               3.95  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.84  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       1.91e-006       2.22         1000       
   Water     9.16            4.32e+003    1000       
   Soil      90.7            8.64e+003    1000       
   Sediment  0.135           3.89e+004    0          
     Persistence Time: 5.58e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement