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ChemSpider 2D Image | Piperazine, 1-(1-adamantyl)-4-cyclopentyl-, 2HCl | C19H34Cl2N2

Piperazine, 1-(1-adamantyl)-4-cyclopentyl-, 2HCl

  • Molecular FormulaC19H34Cl2N2
  • Average mass361.393 Da
  • Monoisotopic mass360.209900 Da
  • ChemSpider ID57905

More details:

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

1-(Adamantan-1-yl)-4-cyclopentylpiperazindihydrochlorid [German] [ACD/IUPAC Name]
1-(Adamantan-1-yl)-4-cyclopentylpiperazine dihydrochloride [ACD/IUPAC Name]
1-(Adamantan-1-yl)-4-cyclopentylpipérazine, dichlorhydrate [French] [ACD/IUPAC Name]
Piperazine, 1-(1-adamantyl)-4-cyclopentyl-, 2HCl
Piperazine, 1-cyclopentyl-4-tricyclo[3.3.1.13,7]dec-1-yl-, hydrochloride (1:2) [ACD/Index Name]
1-(1-Adamantyl)-4-cyclopentylpiperazine dihydrochloride
38789-58-1 [RN]
Adamantane, 1-(1-(4-cyclopentyl)piperazinyl)-, dihydrochloride
Piperazine, 1-(1-adamantyl)-4-cyclopentyl-, dihydrochloride

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

No predicted properties have been calculated for this compound.

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  2.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  394.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  150.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.14E-007  (Modified Grain method)
    Subcooled liquid VP: 1.16E-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):  289.5
       log Kow used: 2.61 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  830.89 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.18E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.348E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.61  (KowWin est)
  Log Kaw used:  -11.317  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.927
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9025
   Biowin2 (Non-Linear Model)     :   0.9383
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9572  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0520  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1730
   Biowin6 (MITI Non-Linear Model):   0.1155
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4620
 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):  0.00155 Pa (1.16E-005 mm Hg)
  Log Koa (Koawin est  ): 13.927
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00194 
       Octanol/air (Koa) model:  20.7 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0655 
       Mackay model           :  0.134 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  27.6534 E-12 cm3/molecule-sec
      Half-Life =     0.387 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.641 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  290.4
      Log Koc:  2.463 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  5.715E-013  L/mol-sec
  Kb Half-Life at pH 8: 3.843E+010  years  
  Kb Half-Life at pH 7: 3.843E+011  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 2.61 (estimated)

 Volatilization from Water:
    Henry LC:  1.18E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.051E+009  hours   (3.355E+008 days)
    Half-Life from Model Lake : 8.783E+010  hours   (3.66E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               3.45  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.34  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       2.3e-006        9.28         1000       
   Water     18.1            360          1000       
   Soil      81.7            720          1000       
   Sediment  0.151           3.24e+003    0          
     Persistence Time: 759 hr

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