ChemSpider 2D Image | 1-(4-Ethylbenzyl)-4-(2-pyridinylmethyl)piperazine | C19H25N3

1-(4-Ethylbenzyl)-4-(2-pyridinylmethyl)piperazine

  • Molecular FormulaC19H25N3
  • Average mass295.422 Da
  • Monoisotopic mass295.204834 Da
  • ChemSpider ID668502

More details:

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

1-(4-Ethylbenzyl)-4-(2-pyridinylmethyl)piperazin [German] [ACD/IUPAC Name]
1-(4-Ethylbenzyl)-4-(2-pyridinylmethyl)piperazine [ACD/IUPAC Name]
1-(4-Éthylbenzyl)-4-(2-pyridinylméthyl)pipérazine [French] [ACD/IUPAC Name]
1-(4-Ethyl-benzyl)-4-pyridin-2-ylmethyl-piperazine
Piperazine, 1-[(4-ethylphenyl)methyl]-4-(2-pyridinylmethyl)- [ACD/Index Name]
1-(4-ethylbenzyl)-4-(pyridin-2-ylmethyl)piperazine
1-[(4-ethylphenyl)methyl]-4-(pyridin-2-ylmethyl)piperazine
1-[(4-ETHYLPHENYL)METHYL]-4-[(PYRIDIN-2-YL)METHYL]PIPERAZINE
500001-80-9 [RN]

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

BAS 01376509 [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: 412.3±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 66.5±3.0 kJ/mol
    Flash Point: 203.1±27.3 °C
    Index of Refraction: 1.590
    Molar Refractivity: 91.6±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 1.95
    ACD/LogD (pH 5.5): 1.17
    ACD/BCF (pH 5.5): 2.01
    ACD/KOC (pH 5.5): 21.94
    ACD/LogD (pH 7.4): 2.52
    ACD/BCF (pH 7.4): 45.72
    ACD/KOC (pH 7.4): 499.03
    Polar Surface Area: 19 Å2
    Polarizability: 36.3±0.5 10-24cm3
    Surface Tension: 48.3±3.0 dyne/cm
    Molar Volume: 271.2±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) =  2.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  404.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  162.76  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.47E-007  (Modified Grain method)
    Subcooled liquid VP: 6.44E-006 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):  1.823e+004
       log Kow used: 2.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10266 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.32E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.267E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.53  (KowWin est)
  Log Kaw used:  -11.268  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.798
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0965
   Biowin2 (Non-Linear Model)     :   0.0012
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7477  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7582  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3920
   Biowin6 (MITI Non-Linear Model):   0.0014
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.1321
 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):  0.000859 Pa (6.44E-006 mm Hg)
  Log Koa (Koawin est  ): 13.798
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00349 
       Octanol/air (Koa) model:  15.4 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.112 
       Mackay model           :  0.218 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 200.0320 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.642 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.165 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.337E+005
      Log Koc:  5.637 

 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 = 1.250 (BCF = 17.79)
       log Kow used: 2.53 (estimated)

 Volatilization from Water:
    Henry LC:  1.32E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.624E+009  hours   (3.177E+008 days)
    Half-Life from Model Lake : 8.317E+010  hours   (3.465E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               3.18  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.08  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       4.33e-007       1.28         1000       
   Water     11.8            4.32e+003    1000       
   Soil      88.1            8.64e+003    1000       
   Sediment  0.113           3.89e+004    0          
     Persistence Time: 4.82e+003 hr

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