ChemSpider 2D Image | [4-(Adamantan-1-yl)-1-piperazinyl](2-methylphenyl)methanone | C22H30N2O

[4-(Adamantan-1-yl)-1-piperazinyl](2-methylphenyl)methanone

  • Molecular FormulaC22H30N2O
  • Average mass338.486 Da
  • Monoisotopic mass338.235809 Da
  • ChemSpider ID4971909

More details:

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

[4-(Adamantan-1-yl)-1-piperazinyl](2-methylphenyl)methanon [German] [ACD/IUPAC Name]
[4-(Adamantan-1-yl)-1-piperazinyl](2-methylphenyl)methanone [ACD/IUPAC Name]
[4-(Adamantan-1-yl)-1-pipérazinyl](2-méthylphényl)méthanone [French] [ACD/IUPAC Name]
[4-(Adamantan-1-yl)piperazin-1-yl](2-methylphenyl)methanone
Methanone, (2-methylphenyl)(4-tricyclo[3.3.1.13,7]dec-1-yl-1-piperazinyl)- [ACD/Index Name]
(2-methylphenyl)[4-(tricyclo[3.3.1.13,7]dec-1-yl)piperazin-1-yl]methanone
(4-Adamantan-1-yl-piperazin-1-yl)-o-tolyl-methanone
[4-(1-adamantyl)piperazin-1-yl]-(2-methylphenyl)methanone
1-(1-adamantyl)-4-(2-methylbenzoyl)piperazine
886639-92-5 [RN]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 486.9±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 75.3±3.0 kJ/mol
    Flash Point: 203.5±21.1 °C
    Index of Refraction: 1.608
    Molar Refractivity: 100.2±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 3.69
    ACD/LogD (pH 5.5): 2.63
    ACD/BCF (pH 5.5): 31.68
    ACD/KOC (pH 5.5): 200.28
    ACD/LogD (pH 7.4): 3.67
    ACD/BCF (pH 7.4): 351.71
    ACD/KOC (pH 7.4): 2223.20
    Polar Surface Area: 24 Å2
    Polarizability: 39.7±0.5 10-24cm3
    Surface Tension: 50.7±3.0 dyne/cm
    Molar Volume: 289.7±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) =  3.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  446.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  187.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.2E-008  (Modified Grain method)
    Subcooled liquid VP: 6.04E-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):  7.791
       log Kow used: 3.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.976 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.75E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.860E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.48  (KowWin est)
  Log Kaw used:  -9.814  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.294
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4620
   Biowin2 (Non-Linear Model)     :   0.0776
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8552  (months      )
   Biowin4 (Primary Survey Model) :   3.0548  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1235
   Biowin6 (MITI Non-Linear Model):   0.0174
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.9762
 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):  8.05E-005 Pa (6.04E-007 mm Hg)
  Log Koa (Koawin est  ): 13.294
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0373 
       Octanol/air (Koa) model:  4.83 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.574 
       Mackay model           :  0.749 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 135.8732 E-12 cm3/molecule-sec
      Half-Life =     0.079 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.945 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.661 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.574E+004
      Log Koc:  4.553 

 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 = 1.978 (BCF = 94.97)
       log Kow used: 3.48 (estimated)

 Volatilization from Water:
    Henry LC:  3.75E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.873E+008  hours   (1.197E+007 days)
    Half-Life from Model Lake : 3.134E+009  hours   (1.306E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              12.58  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    12.40  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       5.16e-005       1.89         1000       
   Water     9.24            1.44e+003    1000       
   Soil      90              2.88e+003    1000       
   Sediment  0.756           1.3e+004     0          
     Persistence Time: 2.82e+003 hr

    Click to predict properties on the Chemicalize site


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