ChemSpider 2D Image | 1-(3,5-Difluorobenzyl)piperazine | C11H14F2N2

1-(3,5-Difluorobenzyl)piperazine

  • Molecular FormulaC11H14F2N2
  • Average mass212.239 Da
  • Monoisotopic mass212.112503 Da
  • ChemSpider ID2063281

More details:

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

1-(3,5-Difluorbenzyl)piperazin [German] [ACD/IUPAC Name]
1-(3,5-Difluorobenzyl)piperazine [ACD/IUPAC Name]
1-(3,5-Difluorobenzyl)pipérazine [French] [ACD/IUPAC Name]
1-[(3,5-difluorophenyl)methyl]piperazine
868054-29-9 [RN]
Piperazine, 1-[(3,5-difluorophenyl)methyl]- [ACD/Index Name]
[(3,5-difluorophenyl)methyl]piperazine
MFCD07368779 [MDL number]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 264.0±35.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.5 mmHg at 25°C
    Enthalpy of Vaporization: 50.2±3.0 kJ/mol
    Flash Point: 113.5±25.9 °C
    Index of Refraction: 1.517
    Molar Refractivity: 54.5±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 1.50
    ACD/LogD (pH 5.5): -1.26
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): 0.11
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 5.22
    Polar Surface Area: 15 Å2
    Polarizability: 21.6±0.5 10-24cm3
    Surface Tension: 36.7±3.0 dyne/cm
    Molar Volume: 180.3±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) =  1.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  281.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  83.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00139  (Modified Grain method)
    Subcooled liquid VP: 0.00505 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):  1.936e+004
       log Kow used: 1.52 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.9784e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.31E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.005E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.52  (KowWin est)
  Log Kaw used:  -7.663  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.183
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -1.0249
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6859  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.3237  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1118
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8352
 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):  0.673 Pa (0.00505 mm Hg)
  Log Koa (Koawin est  ): 9.183
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.46E-006 
       Octanol/air (Koa) model:  0.000374 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000161 
       Mackay model           :  0.000356 
       Octanol/air (Koa) model:  0.0291 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 188.0245 E-12 cm3/molecule-sec
      Half-Life =     0.057 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.683 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000259 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7089
      Log Koc:  3.851 

 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 = 0.471 (BCF = 2.958)
       log Kow used: 1.52 (estimated)

 Volatilization from Water:
    Henry LC:  5.31E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.606E+006  hours   (6.693E+004 days)
    Half-Life from Model Lake : 1.752E+007  hours   (7.302E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.98  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.89  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       0.00326         1.37         1000       
   Water     37.2            4.32e+003    1000       
   Soil      62.7            8.64e+003    1000       
   Sediment  0.0984          3.89e+004    0          
     Persistence Time: 2e+003 hr

    Click to predict properties on the Chemicalize site


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