ChemSpider 2D Image | [4-(4-Fluorophenyl)-1-piperazinyl](2-phenylcyclopropyl)methanone | C20H21FN2O

[4-(4-Fluorophenyl)-1-piperazinyl](2-phenylcyclopropyl)methanone

  • Molecular FormulaC20H21FN2O
  • Average mass324.392 Da
  • Monoisotopic mass324.163788 Da
  • ChemSpider ID2529599

More details:

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

[4-(4-Fluorophenyl)-1-piperazinyl](2-phenylcyclopropyl)methanone [ACD/IUPAC Name]
[4-(4-Fluorophényl)-1-pipérazinyl](2-phénylcyclopropyl)méthanone [French] [ACD/IUPAC Name]
[4-(4-Fluorphenyl)-1-piperazinyl](2-phenylcyclopropyl)methanon [German] [ACD/IUPAC Name]
Methanone, [4-(4-fluorophenyl)-1-piperazinyl](2-phenylcyclopropyl)- [ACD/Index Name]
[4-(4-fluorophenyl)piperazin-1-yl](2-phenylcyclopropyl)methanone
[4-(4-Fluoro-phenyl)-piperazin-1-yl]-(2-phenyl-cyclopropyl)-methanone
[4-(4-FLUOROPHENYL)PIPERAZIN-1-YL]-(2-PHENYLCYCLOPROPYL)METHANONE
1-(4-FLUOROPHENYL)-4-(2-PHENYLCYCLOPROPANECARBONYL)PIPERAZINE
1-(4-fluorophenyl)-4-[(2-phenylcyclopropyl)carbonyl]piperazine
MFCD02242811

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

Density: 1.2±0.1 g/cm3
Boiling Point: 519.2±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 79.2±3.0 kJ/mol
Flash Point: 267.8±30.1 °C
Index of Refraction: 1.611
Molar Refractivity: 90.9±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.88
ACD/LogD (pH 5.5): 3.29
ACD/BCF (pH 5.5): 187.38
ACD/KOC (pH 5.5): 1471.33
ACD/LogD (pH 7.4): 3.30
ACD/BCF (pH 7.4): 188.46
ACD/KOC (pH 7.4): 1479.77
Polar Surface Area: 24 Å2
Polarizability: 36.0±0.5 10-24cm3
Surface Tension: 51.2±3.0 dyne/cm
Molar Volume: 261.7±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) =  3.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  436.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  177.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.82E-008  (Modified Grain method)
    Subcooled liquid VP: 1.08E-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):  4.432
       log Kow used: 3.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  35.147 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.69E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.716E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.86  (KowWin est)
  Log Kaw used:  -9.959  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.819
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0292
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7135  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.2470  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0185
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0893
 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):  0.000144 Pa (1.08E-006 mm Hg)
  Log Koa (Koawin est  ): 13.819
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0208 
       Octanol/air (Koa) model:  16.2 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.429 
       Mackay model           :  0.625 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 100.2016 E-12 cm3/molecule-sec
      Half-Life =     0.107 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.281 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.527 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.893E+004
      Log Koc:  4.770 

 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 = 2.274 (BCF = 188.1)
       log Kow used: 3.86 (estimated)

 Volatilization from Water:
    Henry LC:  2.69E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  3.92E+008  hours   (1.633E+007 days)
    Half-Life from Model Lake : 4.277E+009  hours   (1.782E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              24.11  percent
    Total biodegradation:        0.27  percent
    Total sludge adsorption:    23.83  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       9.14e-006       2.56         1000       
   Water     4.21            4.32e+003    1000       
   Soil      94.6            8.64e+003    1000       
   Sediment  1.24            3.89e+004    0          
     Persistence Time: 7.99e+003 hr

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