ChemSpider 2D Image | 3-(4-Fluorophenyl)-2-piperazinone | C10H11FN2O

3-(4-Fluorophenyl)-2-piperazinone

  • Molecular FormulaC10H11FN2O
  • Average mass194.206 Da
  • Monoisotopic mass194.085541 Da
  • ChemSpider ID10779090

More details:

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

2-Piperazinone, 3-(4-fluorophenyl)- [ACD/Index Name]
3-(4-Fluorophenyl)-2-piperazinone [ACD/IUPAC Name]
3-(4-Fluorophényl)-2-pipérazinone [French] [ACD/IUPAC Name]
3-(4-fluorophenyl)piperazin-2-one
3-(4-FLUORO-PHENYL)-PIPERAZIN-2-ONE
3-(4-Fluorphenyl)-2-piperazinon [German] [ACD/IUPAC Name]
85606-96-8 [RN]
1228550-49-9 [RN]
1228566-24-2 [RN]
137684-16-3 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD07373576 [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: 393.6±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 64.4±3.0 kJ/mol
    Flash Point: 191.9±27.9 °C
    Index of Refraction: 1.520
    Molar Refractivity: 49.7±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 2
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: -0.46
    ACD/LogD (pH 5.5): -0.51
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 5.35
    ACD/LogD (pH 7.4): 0.28
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 32.63
    Polar Surface Area: 41 Å2
    Polarizability: 19.7±0.5 10-24cm3
    Surface Tension: 36.4±3.0 dyne/cm
    Molar Volume: 163.4±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) =  0.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  369.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  145.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.67E-006  (Modified Grain method)
    Subcooled liquid VP: 4.43E-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):  2.046e+004
       log Kow used: 0.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.60E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.335E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.42  (KowWin est)
  Log Kaw used:  -9.726  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.146
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2091
   Biowin2 (Non-Linear Model)     :   0.0015
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3333  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8297  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3742
   Biowin6 (MITI Non-Linear Model):   0.0052
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1432
 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):  0.00591 Pa (4.43E-005 mm Hg)
  Log Koa (Koawin est  ): 10.146
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000508 
       Octanol/air (Koa) model:  0.00344 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.018 
       Mackay model           :  0.039 
       Octanol/air (Koa) model:  0.216 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 100.3648 E-12 cm3/molecule-sec
      Half-Life =     0.107 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.279 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0285 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1096
      Log Koc:  3.040 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.42 (estimated)

 Volatilization from Water:
    Henry LC:  4.6E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.774E+008  hours   (7.391E+006 days)
    Half-Life from Model Lake : 1.935E+009  hours   (8.062E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       6.44e-005       2.56         1000       
   Water     44.7            900          1000       
   Soil      55.2            1.8e+003     1000       
   Sediment  0.0881          8.1e+003     0          
     Persistence Time: 996 hr

    Click to predict properties on the Chemicalize site


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