ChemSpider 2D Image | 1-(2-Fluorophenyl)-4-[1-(4-fluorophenyl)-2-propanyl]piperazine | C19H22F2N2

1-(2-Fluorophenyl)-4-[1-(4-fluorophenyl)-2-propanyl]piperazine

  • Molecular FormulaC19H22F2N2
  • Average mass316.388 Da
  • Monoisotopic mass316.175110 Da
  • ChemSpider ID2638716

More details:

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

1-(2-Fluorophenyl)-4-[1-(4-fluorophenyl)-2-propanyl]piperazine [ACD/IUPAC Name]
1-(2-Fluorophényl)-4-[1-(4-fluorophényl)-2-propanyl]pipérazine [French] [ACD/IUPAC Name]
1-(2-Fluorphenyl)-4-[1-(4-fluorphenyl)-2-propanyl]piperazin [German] [ACD/IUPAC Name]
Piperazine, 1-(2-fluorophenyl)-4-[2-(4-fluorophenyl)-1-methylethyl]- [ACD/Index Name]
1-(2-FLUOROPHENYL)-4-[1-(4-FLUOROPHENYL)PROPAN-2-YL]PIPERAZINE
1-(2-fluorophenyl)-4-[2-(4-fluorophenyl)-1-methylethyl]piperazine
415955-11-2 [RN]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 406.9±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 65.9±3.0 kJ/mol
Flash Point: 199.9±28.7 °C
Index of Refraction: 1.558
Molar Refractivity: 88.4±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.51
ACD/LogD (pH 5.5): 2.57
ACD/BCF (pH 5.5): 21.65
ACD/KOC (pH 5.5): 108.89
ACD/LogD (pH 7.4): 4.01
ACD/BCF (pH 7.4): 589.42
ACD/KOC (pH 7.4): 2964.37
Polar Surface Area: 6 Å2
Polarizability: 35.0±0.5 10-24cm3
Surface Tension: 41.1±3.0 dyne/cm
Molar Volume: 274.0±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) =  4.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  375.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  134.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.63E-006  (Modified Grain method)
    Subcooled liquid VP: 3.31E-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):  13.03
       log Kow used: 4.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  52.179 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.82E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.403E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.55  (KowWin est)
  Log Kaw used:  -6.705  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.255
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -1.3789
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.1016  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7736  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3254
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.9243
 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):  0.00441 Pa (3.31E-005 mm Hg)
  Log Koa (Koawin est  ): 11.255
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00068 
       Octanol/air (Koa) model:  0.0442 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.024 
       Mackay model           :  0.0516 
       Octanol/air (Koa) model:  0.779 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 184.6870 E-12 cm3/molecule-sec
      Half-Life =     0.058 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.695 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0378 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.393E+005
      Log Koc:  5.144 

 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 = 2.804 (BCF = 636.2)
       log Kow used: 4.55 (estimated)

 Volatilization from Water:
    Henry LC:  4.82E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.161E+005  hours   (9003 days)
    Half-Life from Model Lake : 2.357E+006  hours   (9.822E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              58.63  percent
    Total biodegradation:        0.54  percent
    Total sludge adsorption:    58.09  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       0.00492         1.39         1000       
   Water     4.3             4.32e+003    1000       
   Soil      88.3            8.64e+003    1000       
   Sediment  7.38            3.89e+004    0          
     Persistence Time: 6.73e+003 hr

Click to predict properties on the Chemicalize site


Advertisement