ChemSpider 2D Image | 1-[(2,4-Difluorophenyl)(phenyl)methyl]piperazine | C17H18F2N2

1-[(2,4-Difluorophenyl)(phenyl)methyl]piperazine

  • Molecular FormulaC17H18F2N2
  • Average mass288.335 Da
  • Monoisotopic mass288.143799 Da
  • ChemSpider ID3726456

More details:

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

1-[(2,4-Difluorophenyl)(phenyl)methyl]piperazine [ACD/IUPAC Name]
1-[(2,4-Difluorophényl)(phényl)méthyl]pipérazine [French] [ACD/IUPAC Name]
1-[(2,4-Difluorphenyl)(phenyl)methyl]piperazin [German] [ACD/IUPAC Name]
518971-85-2 [RN]
Piperazine, 1-[(2,4-difluorophenyl)phenylmethyl]- [ACD/Index Name]
1-((2,4-Difluorophenyl)(phenyl)methyl)piperazine
1-[(2,4-difluorophenyl)-phenylmethyl]piperazine
MFCD05187856 [MDL number]
QA-3430
VS-07151

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 359.1±37.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 60.5±3.0 kJ/mol
    Flash Point: 171.0±26.5 °C
    Index of Refraction: 1.560
    Molar Refractivity: 78.9±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.99
    ACD/LogD (pH 5.5): 0.17
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.35
    ACD/LogD (pH 7.4): 1.57
    ACD/BCF (pH 7.4): 3.89
    ACD/KOC (pH 7.4): 33.62
    Polar Surface Area: 15 Å2
    Polarizability: 31.3±0.5 10-24cm3
    Surface Tension: 40.4±3.0 dyne/cm
    Molar Volume: 244.1±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) =  3.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  368.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  133.52  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.84E-006  (Modified Grain method)
    Subcooled liquid VP: 4.72E-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):  295.3
       log Kow used: 3.16 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2490.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.29E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.934E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.16  (KowWin est)
  Log Kaw used:  -8.756  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.916
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.9330
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5397  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.2188  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0276
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0537
 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):  0.00629 Pa (4.72E-005 mm Hg)
  Log Koa (Koawin est  ): 11.916
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000477 
       Octanol/air (Koa) model:  0.202 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0169 
       Mackay model           :  0.0367 
       Octanol/air (Koa) model:  0.942 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 198.0857 E-12 cm3/molecule-sec
      Half-Life =     0.054 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.648 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0268 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.849E+005
      Log Koc:  5.455 

 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 = 1.729 (BCF = 53.63)
       log Kow used: 3.16 (estimated)

 Volatilization from Water:
    Henry LC:  4.29E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.317E+007  hours   (9.656E+005 days)
    Half-Life from Model Lake : 2.528E+008  hours   (1.053E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               7.30  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.17  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       8.57e-005       1.3          1000       
   Water     5.97            4.32e+003    1000       
   Soil      93.8            8.64e+003    1000       
   Sediment  0.255           3.89e+004    0          
     Persistence Time: 6.89e+003 hr

    Click to predict properties on the Chemicalize site


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