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ChemSpider 2D Image | 1-(Adamantan-2-yl)-4-(4-methylcyclohexyl)piperazine | C21H36N2

1-(Adamantan-2-yl)-4-(4-methylcyclohexyl)piperazine

  • Molecular FormulaC21H36N2
  • Average mass316.524 Da
  • Monoisotopic mass316.287842 Da
  • ChemSpider ID1132340

More details:

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

1-(Adamantan-2-yl)-4-(4-methylcyclohexyl)piperazin [German] [ACD/IUPAC Name]
1-(Adamantan-2-yl)-4-(4-methylcyclohexyl)piperazine [ACD/IUPAC Name]
1-(Adamantan-2-yl)-4-(4-méthylcyclohexyl)pipérazine [French] [ACD/IUPAC Name]
Piperazine, 1-(4-methylcyclohexyl)-4-tricyclo[3.3.1.13,7]dec-2-yl- [ACD/Index Name]
1-(2-adamantyl)-4-(4-methylcyclohexyl)piperazine
1-(4-methylcyclohexyl)-4-(tricyclo[3.3.1.13,7]dec-2-yl)piperazine
1-Adamantan-2-yl-4-(4-methyl-cyclohexyl)-piperazine
419579-29-6 [RN]

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 408.5±13.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 66.1±3.0 kJ/mol
    Flash Point: 180.2±7.7 °C
    Index of Refraction: 1.551
    Molar Refractivity: 96.3±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 4.84
    ACD/LogD (pH 5.5): 2.21
    ACD/BCF (pH 5.5): 6.39
    ACD/KOC (pH 5.5): 22.63
    ACD/LogD (pH 7.4): 3.86
    ACD/BCF (pH 7.4): 286.93
    ACD/KOC (pH 7.4): 1015.13
    Polar Surface Area: 6 Å2
    Polarizability: 38.2±0.5 10-24cm3
    Surface Tension: 40.7±3.0 dyne/cm
    Molar Volume: 301.8±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) =  5.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  383.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  139.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.45E-006  (Modified Grain method)
    Subcooled liquid VP: 2.06E-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):  2.744
       log Kow used: 5.34 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  22.725 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.81E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.201E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.34  (KowWin est)
  Log Kaw used:  -5.940  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.280
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1863
   Biowin2 (Non-Linear Model)     :   0.0026
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9901  (months      )
   Biowin4 (Primary Survey Model) :   2.8151  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0552
   Biowin6 (MITI Non-Linear Model):   0.0022
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.6772
 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):  0.00275 Pa (2.06E-005 mm Hg)
  Log Koa (Koawin est  ): 11.280
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00109 
       Octanol/air (Koa) model:  0.0468 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.038 
       Mackay model           :  0.0804 
       Octanol/air (Koa) model:  0.789 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 259.5877 E-12 cm3/molecule-sec
      Half-Life =     0.041 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.667 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0592 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.946E+004
      Log Koc:  4.469 

 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 = 3.413 (BCF = 2588)
       log Kow used: 5.34 (estimated)

 Volatilization from Water:
    Henry LC:  2.81E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.707E+004  hours   (1545 days)
    Half-Life from Model Lake : 4.046E+005  hours   (1.686E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              85.90  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    85.17  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       0.015           0.989        1000       
   Water     6.25            1.44e+003    1000       
   Soil      54.7            2.88e+003    1000       
   Sediment  39.1            1.3e+004     0          
     Persistence Time: 2.78e+003 hr

    Click to predict properties on the Chemicalize site


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