ChemSpider 2D Image | 1-Benzyl-4-[4-(benzyloxy)benzyl]piperazine | C25H28N2O

1-Benzyl-4-[4-(benzyloxy)benzyl]piperazine

  • Molecular FormulaC25H28N2O
  • Average mass372.503 Da
  • Monoisotopic mass372.220154 Da
  • ChemSpider ID2122259

More details:

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

1-Benzyl-4-[4-(benzyloxy)benzyl]piperazin [German] [ACD/IUPAC Name]
1-Benzyl-4-[4-(benzyloxy)benzyl]piperazine [ACD/IUPAC Name]
1-Benzyl-4-[4-(benzyloxy)benzyl]pipérazine [French] [ACD/IUPAC Name]
Piperazine, 1-[[4-(phenylmethoxy)phenyl]methyl]-4-(phenylmethyl)- [ACD/Index Name]
1-Benzyl-4-(4-benzyloxy-benzyl)-piperazine
1-benzyl-4-[(4-phenylmethoxyphenyl)methyl]piperazine
1-benzyl-4-{[4-(benzyloxy)phenyl]methyl}piperazine
415931-18-9 [RN]
SQ-786

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

AIDS303646 [DBID]
AIDS-303646 [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: 507.8±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 77.8±3.0 kJ/mol
    Flash Point: 140.6±25.9 °C
    Index of Refraction: 1.615
    Molar Refractivity: 115.1±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 4.02
    ACD/LogD (pH 5.5): 2.75
    ACD/BCF (pH 5.5): 28.36
    ACD/KOC (pH 5.5): 125.32
    ACD/LogD (pH 7.4): 4.24
    ACD/BCF (pH 7.4): 867.95
    ACD/KOC (pH 7.4): 3834.89
    Polar Surface Area: 16 Å2
    Polarizability: 45.6±0.5 10-24cm3
    Surface Tension: 49.2±3.0 dyne/cm
    Molar Volume: 329.9±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) =  4.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  483.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  205.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.79E-010  (Modified Grain method)
    Subcooled liquid VP: 7.06E-008 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):  3.47
       log Kow used: 4.83 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.4147 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.30E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.242E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.83  (KowWin est)
  Log Kaw used:  -10.870  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.700
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5478
   Biowin2 (Non-Linear Model)     :   0.2931
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8523  (months      )
   Biowin4 (Primary Survey Model) :   2.8212  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3437
   Biowin6 (MITI Non-Linear Model):   0.0018
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.5373
 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):  9.41E-006 Pa (7.06E-008 mm Hg)
  Log Koa (Koawin est  ): 15.700
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.319 
       Octanol/air (Koa) model:  1.23E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.92 
       Mackay model           :  0.962 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 233.6948 E-12 cm3/molecule-sec
      Half-Life =     0.046 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.549 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.941 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.968E+006
      Log Koc:  6.599 

 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 = 3.017 (BCF = 1041)
       log Kow used: 4.83 (estimated)

 Volatilization from Water:
    Henry LC:  3.3E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.424E+009  hours   (1.427E+008 days)
    Half-Life from Model Lake : 3.736E+010  hours   (1.556E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              71.60  percent
    Total biodegradation:        0.64  percent
    Total sludge adsorption:    70.96  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       2.43e-005       1.1          1000       
   Water     6.77            1.44e+003    1000       
   Soil      79              2.88e+003    1000       
   Sediment  14.2            1.3e+004     0          
     Persistence Time: 3.32e+003 hr

    Click to predict properties on the Chemicalize site


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