ChemSpider 2D Image | 1-Benzyl-4-(4-methylbenzyl)piperazine | C19H24N2

1-Benzyl-4-(4-methylbenzyl)piperazine

  • Molecular FormulaC19H24N2
  • Average mass280.407 Da
  • Monoisotopic mass280.193939 Da
  • ChemSpider ID693138

More details:

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

1-Benzyl-4-(4-methylbenzyl)piperazin [German] [ACD/IUPAC Name]
1-Benzyl-4-(4-methylbenzyl)piperazine [ACD/IUPAC Name]
1-Benzyl-4-(4-methyl-benzyl)-piperazine
1-Benzyl-4-(4-méthylbenzyl)pipérazine [French] [ACD/IUPAC Name]
Piperazine, 1-[(4-methylphenyl)methyl]-4-(phenylmethyl)- [ACD/Index Name]
1-benzyl-4-[(4-methylphenyl)methyl]piperazine
414879-54-2 [RN]

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

BAS 04057569 [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: 393.2±32.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 64.3±3.0 kJ/mol
    Flash Point: 174.3±12.9 °C
    Index of Refraction: 1.594
    Molar Refractivity: 88.7±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.91
    ACD/LogD (pH 5.5): 1.79
    ACD/BCF (pH 5.5): 5.39
    ACD/KOC (pH 5.5): 38.79
    ACD/LogD (pH 7.4): 3.27
    ACD/BCF (pH 7.4): 159.44
    ACD/KOC (pH 7.4): 1147.76
    Polar Surface Area: 6 Å2
    Polarizability: 35.2±0.5 10-24cm3
    Surface Tension: 45.6±3.0 dyne/cm
    Molar Volume: 261.5±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) =  3.59

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  387.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  140.49  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.14E-006  (Modified Grain method)
    Subcooled liquid VP: 1.67E-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):  140.5
       log Kow used: 3.59 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  183.81 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.62E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.994E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.59  (KowWin est)
  Log Kaw used:  -8.507  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.097
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3863
   Biowin2 (Non-Linear Model)     :   0.0455
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0170  (months      )
   Biowin4 (Primary Survey Model) :   2.8035  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2088
   Biowin6 (MITI Non-Linear Model):   0.0057
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.8208
 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):  0.00223 Pa (1.67E-005 mm Hg)
  Log Koa (Koawin est  ): 12.097
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00135 
       Octanol/air (Koa) model:  0.307 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0464 
       Mackay model           :  0.0973 
       Octanol/air (Koa) model:  0.961 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 203.2911 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.631 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0719 (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 = 2.061 (BCF = 115.2)
       log Kow used: 3.59 (estimated)

 Volatilization from Water:
    Henry LC:  7.62E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.287E+007  hours   (5.361E+005 days)
    Half-Life from Model Lake : 1.404E+008  hours   (5.848E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              15.25  percent
    Total biodegradation:        0.20  percent
    Total sludge adsorption:    15.04  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       0.000382        1.26         1000       
   Water     9.1             1.44e+003    1000       
   Soil      89.9            2.88e+003    1000       
   Sediment  0.983           1.3e+004     0          
     Persistence Time: 2.82e+003 hr

    Click to predict properties on the Chemicalize site


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