ChemSpider 2D Image | 1-(3-Methylcyclohexyl)-4-(1-naphthylmethyl)piperazine | C22H30N2

1-(3-Methylcyclohexyl)-4-(1-naphthylmethyl)piperazine

  • Molecular FormulaC22H30N2
  • Average mass322.487 Da
  • Monoisotopic mass322.240906 Da
  • ChemSpider ID3570088

More details:






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

1-(3-Methylcyclohexyl)-4-(1-naphthylmethyl)piperazin [German] [ACD/IUPAC Name]
1-(3-Methylcyclohexyl)-4-(1-naphthylmethyl)piperazine [ACD/IUPAC Name]
1-(3-Méthylcyclohexyl)-4-(1-naphtylméthyl)pipérazine [French] [ACD/IUPAC Name]
Piperazine, 1-(3-methylcyclohexyl)-4-(1-naphthalenylmethyl)- [ACD/Index Name]
1-(3-methylcyclohexyl)-4-(naphthalen-1-ylmethyl)piperazine
1-(3-Methyl-cyclohexyl)-4-naphthalen-1-ylmethyl-piperazine
519015-59-9 [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: 455.6±25.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 71.5±3.0 kJ/mol
    Flash Point: 204.9±11.0 °C
    Index of Refraction: 1.600
    Molar Refractivity: 103.0±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 4.70
    ACD/LogD (pH 5.5): 2.76
    ACD/BCF (pH 5.5): 21.50
    ACD/KOC (pH 5.5): 73.36
    ACD/LogD (pH 7.4): 4.45
    ACD/BCF (pH 7.4): 1053.51
    ACD/KOC (pH 7.4): 3595.12
    Polar Surface Area: 6 Å2
    Polarizability: 40.8±0.5 10-24cm3
    Surface Tension: 44.8±3.0 dyne/cm
    Molar Volume: 301.1±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) =  5.19
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  434.09  (Adapted Stein & Brown method)
        Melting Pt (deg C):  170.89  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  3.77E-008  (Modified Grain method)
        Subcooled liquid VP: 1.22E-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):  3.379
           log Kow used: 5.19 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  14.238 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Aliphatic Amines
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   2.02E-010  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  4.734E-009 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  5.19  (KowWin est)
      Log Kaw used:  -8.083  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  13.273
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.1835
       Biowin2 (Non-Linear Model)     :   0.0024
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   1.9769  (months      )
       Biowin4 (Primary Survey Model) :   2.8065  (weeks       )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :  -0.2320
       Biowin6 (MITI Non-Linear Model):   0.0022
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -2.9498
     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):  0.000163 Pa (1.22E-006 mm Hg)
      Log Koa (Koawin est  ): 13.273
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.0184 
           Octanol/air (Koa) model:  4.6 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.4 
           Mackay model           :  0.596 
           Octanol/air (Koa) model:  0.997 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 273.1453 E-12 cm3/molecule-sec
          Half-Life =     0.039 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =    28.194 Min
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.498 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  2.824E+005
          Log Koc:  5.451 
    
     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 = 3.300 (BCF = 1994)
           log Kow used: 5.19 (estimated)
    
     Volatilization from Water:
        Henry LC:  2.02E-010 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 5.205E+006  hours   (2.169E+005 days)
        Half-Life from Model Lake : 5.678E+007  hours   (2.366E+006 days)
    
     Removal In Wastewater Treatment:
        Total removal:              82.88  percent
        Total biodegradation:        0.71  percent
        Total sludge adsorption:    82.17  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       0.00127         0.94         1000       
       Water     5.53            1.44e+003    1000       
       Soil      69.1            2.88e+003    1000       
       Sediment  25.4            1.3e+004     0          
         Persistence Time: 3.62e+003 hr
    
    
    
    
                        

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