ChemSpider 2D Image | 1-(2-Methylbenzyl)-4-(1-naphthylmethyl)piperazine | C23H26N2

1-(2-Methylbenzyl)-4-(1-naphthylmethyl)piperazine

  • Molecular FormulaC23H26N2
  • Average mass330.466 Da
  • Monoisotopic mass330.209595 Da
  • ChemSpider ID1132247

More details:

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

1-(2-Methylbenzyl)-4-(1-naphthylmethyl)piperazin [German] [ACD/IUPAC Name]
1-(2-Methylbenzyl)-4-(1-naphthylmethyl)piperazine [ACD/IUPAC Name]
1-(2-Méthylbenzyl)-4-(1-naphtylméthyl)pipérazine [French] [ACD/IUPAC Name]
1-[(2-methylphenyl)methyl]-4-(naphthalen-1-ylmethyl)piperazine
1-[(2-METHYLPHENYL)METHYL]-4-[(NAPHTHALEN-1-YL)METHYL]PIPERAZINE
Piperazine, 1-[(2-methylphenyl)methyl]-4-(1-naphthalenylmethyl)- [ACD/Index Name]
1-(2-methylbenzyl)-4-(naphthalen-1-ylmethyl)piperazine
1-(2-Methyl-benzyl)-4-naphthalen-1-ylmethyl-piperazine
355396-18-8 [RN]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 476.6±35.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 74.0±3.0 kJ/mol
    Flash Point: 215.8±13.8 °C
    Index of Refraction: 1.641
    Molar Refractivity: 106.6±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 4.14
    ACD/LogD (pH 5.5): 3.08
    ACD/BCF (pH 5.5): 53.72
    ACD/KOC (pH 5.5): 214.66
    ACD/LogD (pH 7.4): 4.49
    ACD/BCF (pH 7.4): 1375.73
    ACD/KOC (pH 7.4): 5496.92
    Polar Surface Area: 6 Å2
    Polarizability: 42.3±0.5 10-24cm3
    Surface Tension: 49.6±3.0 dyne/cm
    Molar Volume: 295.6±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):  458.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  191.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.42E-009  (Modified Grain method)
    Subcooled liquid VP: 3.03E-007 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):  7.084
       log Kow used: 4.76 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.8378 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.44E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.327E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.76  (KowWin est)
  Log Kaw used:  -9.517  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.277
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2344
   Biowin2 (Non-Linear Model)     :   0.0039
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8844  (months      )
   Biowin4 (Primary Survey Model) :   2.7264  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3413
   Biowin6 (MITI Non-Linear Model):   0.0017
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.2299
 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):  4.04E-005 Pa (3.03E-007 mm Hg)
  Log Koa (Koawin est  ): 14.277
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0743 
       Octanol/air (Koa) model:  46.5 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.728 
       Mackay model           :  0.856 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 252.1188 E-12 cm3/molecule-sec
      Half-Life =     0.042 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.509 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.792 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.597E+006
      Log Koc:  6.414 

 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 = 2.967 (BCF = 926.8)
       log Kow used: 4.76 (estimated)

 Volatilization from Water:
    Henry LC:  7.44E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.431E+008  hours   (5.961E+006 days)
    Half-Life from Model Lake : 1.561E+009  hours   (6.503E+007 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       0.000146        1.02         1000       
   Water     7.02            1.44e+003    1000       
   Soil      80.4            2.88e+003    1000       
   Sediment  12.6            1.3e+004     0          
     Persistence Time: 3.25e+003 hr

    Click to predict properties on the Chemicalize site


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