ChemSpider 2D Image | [4-(2-Fluorophenyl)-1-piperazinyl](2-methylcyclopropyl)methanone | C15H19FN2O

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

  • Molecular FormulaC15H19FN2O
  • Average mass262.323 Da
  • Monoisotopic mass262.148132 Da
  • ChemSpider ID2243449

More details:

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

[4-(2-Fluorophenyl)-1-piperazinyl](2-methylcyclopropyl)methanone [ACD/IUPAC Name]
[4-(2-Fluorophényl)-1-pipérazinyl](2-méthylcyclopropyl)méthanone [French] [ACD/IUPAC Name]
[4-(2-fluorophenyl)piperazin-1-yl](2-methylcyclopropyl)methanone
[4-(2-Fluorphenyl)-1-piperazinyl](2-methylcyclopropyl)methanon [German] [ACD/IUPAC Name]
Methanone, [4-(2-fluorophenyl)-1-piperazinyl](2-methylcyclopropyl)- [ACD/Index Name]
[4-(2-fluorophenyl)piperazin-1-yl]-(2-methylcyclopropyl)methanone
[4-(2-Fluoro-phenyl)-piperazin-1-yl]-(2-methyl-cyclopropyl)-methanone
1-(2-FLUOROPHENYL)-4-(2-METHYLCYCLOPROPANECARBONYL)PIPERAZINE
1-(2-fluorophenyl)-4-[(2-methylcyclopropyl)carbonyl]piperazine
775301-23-0 [RN]
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.2±0.1 g/cm3
    Boiling Point: 412.0±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 66.5±3.0 kJ/mol
    Flash Point: 203.0±27.3 °C
    Index of Refraction: 1.568
    Molar Refractivity: 71.1±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 2.15
    ACD/LogD (pH 5.5): 2.33
    ACD/BCF (pH 5.5): 34.59
    ACD/KOC (pH 5.5): 439.67
    ACD/LogD (pH 7.4): 2.33
    ACD/BCF (pH 7.4): 34.60
    ACD/KOC (pH 7.4): 439.82
    Polar Surface Area: 24 Å2
    Polarizability: 28.2±0.5 10-24cm3
    Surface Tension: 46.0±3.0 dyne/cm
    Molar Volume: 217.5±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) =  2.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  363.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  134.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.02E-006  (Modified Grain method)
    Subcooled liquid VP: 6.26E-005 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):  111
       log Kow used: 2.65 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2247.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.42E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.561E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.65  (KowWin est)
  Log Kaw used:  -8.743  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.393
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1824
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9035  (months      )
   Biowin4 (Primary Survey Model) :   3.4001  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1477
   Biowin6 (MITI Non-Linear Model):   0.0005
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7891
 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):  0.00835 Pa (6.26E-005 mm Hg)
  Log Koa (Koawin est  ): 11.393
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000359 
       Octanol/air (Koa) model:  0.0607 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0128 
       Mackay model           :  0.028 
       Octanol/air (Koa) model:  0.829 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  95.7429 E-12 cm3/molecule-sec
      Half-Life =     0.112 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.341 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0204 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2579
      Log Koc:  3.411 

 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 = 1.337 (BCF = 21.75)
       log Kow used: 2.65 (estimated)

 Volatilization from Water:
    Henry LC:  4.42E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.145E+007  hours   (8.939E+005 days)
    Half-Life from Model Lake :  2.34E+008  hours   (9.752E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               3.60  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.50  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       0.000246        2.68         1000       
   Water     13.1            1.44e+003    1000       
   Soil      86.7            2.88e+003    1000       
   Sediment  0.151           1.3e+004     0          
     Persistence Time: 2.48e+003 hr

    Click to predict properties on the Chemicalize site


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