ChemSpider 2D Image | 1-(2,5-Dimethylphenyl)-4-(2-fluorobenzyl)piperazine | C19H23FN2

1-(2,5-Dimethylphenyl)-4-(2-fluorobenzyl)piperazine

  • Molecular FormulaC19H23FN2
  • Average mass298.398 Da
  • Monoisotopic mass298.184540 Da
  • ChemSpider ID684786

More details:

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

1-(2,5-Dimethylphenyl)-4-(2-fluorbenzyl)piperazin [German] [ACD/IUPAC Name]
1-(2,5-Dimethylphenyl)-4-(2-fluorobenzyl)piperazine [ACD/IUPAC Name]
1-(2,5-Diméthylphényl)-4-(2-fluorobenzyl)pipérazine [French] [ACD/IUPAC Name]
Piperazine, 1-(2,5-dimethylphenyl)-4-[(2-fluorophenyl)methyl]- [ACD/Index Name]
1-(2,5-DIMETHYLPHENYL)-4-[(2-FLUOROPHENYL)METHYL]PIPERAZINE

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

Density: 1.1±0.1 g/cm3
Boiling Point: 416.1±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 66.9±3.0 kJ/mol
Flash Point: 205.5±28.7 °C
Index of Refraction: 1.578
Molar Refractivity: 88.8±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.27
ACD/LogD (pH 5.5): 3.17
ACD/BCF (pH 5.5): 74.21
ACD/KOC (pH 5.5): 327.76
ACD/LogD (pH 7.4): 4.36
ACD/BCF (pH 7.4): 1149.12
ACD/KOC (pH 7.4): 5075.33
Polar Surface Area: 6 Å2
Polarizability: 35.2±0.5 10-24cm3
Surface Tension: 42.8±3.0 dyne/cm
Molar Volume: 267.8±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) =  4.76

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  384.85  (Adapted Stein & Brown method)
    Melting Pt (deg C):  144.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.2E-006  (Modified Grain method)
    Subcooled liquid VP: 1.94E-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):  11.04
       log Kow used: 4.76 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  35.676 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.85E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.268E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.76  (KowWin est)
  Log Kaw used:  -6.934  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.694
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.5057
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4735  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7176  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1642
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.2126
 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):  0.00259 Pa (1.94E-005 mm Hg)
  Log Koa (Koawin est  ): 11.694
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00116 
       Octanol/air (Koa) model:  0.121 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0402 
       Mackay model           :  0.0849 
       Octanol/air (Koa) model:  0.907 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 317.6943 E-12 cm3/molecule-sec
      Half-Life =     0.034 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.241 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0626 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.553E+004
      Log Koc:  4.878 

 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 = 2.964 (BCF = 920.1)
       log Kow used: 4.76 (estimated)

 Volatilization from Water:
    Henry LC:  2.85E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.549E+005  hours   (1.479E+004 days)
    Half-Life from Model Lake : 3.872E+006  hours   (1.613E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              68.67  percent
    Total biodegradation:        0.61  percent
    Total sludge adsorption:    68.06  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       0.00282         0.808        1000       
   Water     3.98            4.32e+003    1000       
   Soil      84.8            8.64e+003    1000       
   Sediment  11.2            3.89e+004    0          
     Persistence Time: 7e+003 hr

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