ChemSpider 2D Image | 1-Benzyl-4-(3-fluorobenzyl)piperazine | C18H21FN2

1-Benzyl-4-(3-fluorobenzyl)piperazine

  • Molecular FormulaC18H21FN2
  • Average mass284.371 Da
  • Monoisotopic mass284.168884 Da
  • ChemSpider ID668565

More details:

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

1-Benzyl-4-(3-fluorbenzyl)piperazin [German] [ACD/IUPAC Name]
1-Benzyl-4-(3-fluorobenzyl)piperazine [ACD/IUPAC Name]
1-Benzyl-4-(3-fluoro-benzyl)-piperazine
1-Benzyl-4-(3-fluorobenzyl)pipérazine [French] [ACD/IUPAC Name]
Piperazine, 1-[(3-fluorophenyl)methyl]-4-(phenylmethyl)- [ACD/Index Name]
1-benzyl-4-[(3-fluorophenyl)methyl]piperazine
414885-03-3 [RN]
AC1LG3L0
AGN-PC-0JW35S
CCG-19172
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-968/40127011 [DBID]
BAS 03049899 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 376.1±32.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 62.4±3.0 kJ/mol
    Flash Point: 181.3±25.1 °C
    Index of Refraction: 1.588
    Molar Refractivity: 83.9±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.50
    ACD/LogD (pH 5.5): 1.67
    ACD/BCF (pH 5.5): 5.00
    ACD/KOC (pH 5.5): 43.55
    ACD/LogD (pH 7.4): 2.97
    ACD/BCF (pH 7.4): 98.94
    ACD/KOC (pH 7.4): 861.75
    Polar Surface Area: 6 Å2
    Polarizability: 33.3±0.5 10-24cm3
    Surface Tension: 45.7±3.0 dyne/cm
    Molar Volume: 249.4±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) =  3.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  373.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  138.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.64E-006  (Modified Grain method)
    Subcooled liquid VP: 3.68E-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):  263.7
       log Kow used: 3.24 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  542.75 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.06E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.746E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.24  (KowWin est)
  Log Kaw used:  -8.482  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.722
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.4803
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6762  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8798  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2447
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.4490
 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):  0.00491 Pa (3.68E-005 mm Hg)
  Log Koa (Koawin est  ): 11.722
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000611 
       Octanol/air (Koa) model:  0.129 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0216 
       Mackay model           :  0.0466 
       Octanol/air (Koa) model:  0.912 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 203.0226 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.632 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0341 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.244E+005
      Log Koc:  5.351 

 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 = 1.794 (BCF = 62.28)
       log Kow used: 3.24 (estimated)

 Volatilization from Water:
    Henry LC:  8.06E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.225E+007  hours   (5.104E+005 days)
    Half-Life from Model Lake : 1.336E+008  hours   (5.568E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               8.33  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.19  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       0.000157        1.26         1000       
   Water     5.64            4.32e+003    1000       
   Soil      94.1            8.64e+003    1000       
   Sediment  0.299           3.89e+004    0          
     Persistence Time: 7.05e+003 hr

    Click to predict properties on the Chemicalize site


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