ChemSpider 2D Image | 1-Bicyclo[2.2.1]hept-5-en-2-ylmethyl-4-bicyclo[2.2.1]hept-2-yl-piperazine | C19H30N2

1-Bicyclo[2.2.1]hept-5-en-2-ylmethyl-4-bicyclo[2.2.1]hept-2-yl-piperazine

  • Molecular FormulaC19H30N2
  • Average mass286.455 Da
  • Monoisotopic mass286.240906 Da
  • ChemSpider ID2155926

More details:

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

1-({bicyclo[2.2.1]hept-5-en-2-yl}methyl)-4-{bicyclo[2.2.1]heptan-2-yl}piperazine
1-(Bicyclo[2.2.1]hept-5-en-2-ylmethyl)-4-(bicyclo[2.2.1]hept-2-yl)piperazin [German] [ACD/IUPAC Name]
1-(Bicyclo[2.2.1]hept-5-en-2-ylmethyl)-4-(bicyclo[2.2.1]hept-2-yl)piperazine [ACD/IUPAC Name]
1-(Bicyclo[2.2.1]hept-5-én-2-ylméthyl)-4-(bicyclo[2.2.1]hept-2-yl)pipérazine [French] [ACD/IUPAC Name]
1-{bicyclo[2.2.1]hept-5-en-2-ylmethyl}-4-{bicyclo[2.2.1]heptan-2-yl}piperazine
1-Bicyclo[2.2.1]hept-5-en-2-ylmethyl-4-bicyclo[2.2.1]hept-2-yl-piperazine
Piperazine, 1-(bicyclo[2.2.1]hept-5-en-2-ylmethyl)-4-bicyclo[2.2.1]hept-2-yl- [ACD/Index Name]
1-(3-bicyclo[2.2.1]heptanyl)-4-(5-bicyclo[2.2.1]hept-2-enylmethyl)piperazine
1-(bicyclo[2.2.1]hept-5-en-2-ylmethyl)-4-bicyclo[2.2.1]hept-2-ylpiperazine
1-bicyclo[2.2.1]hept-2-yl-4-(bicyclo[2.2.1]hept-5-en-2-ylmethyl)piperazine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 03050846 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 396.4±17.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 64.7±3.0 kJ/mol
    Flash Point: 176.1±8.8 °C
    Index of Refraction: 1.582
    Molar Refractivity: 86.6±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.37
    ACD/LogD (pH 5.5): 0.65
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 4.26
    ACD/LogD (pH 7.4): 2.36
    ACD/BCF (pH 7.4): 24.81
    ACD/KOC (pH 7.4): 219.12
    Polar Surface Area: 6 Å2
    Polarizability: 34.3±0.5 10-24cm3
    Surface Tension: 44.8±3.0 dyne/cm
    Molar Volume: 259.6±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) =  4.22

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  363.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  134.76  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.03E-006  (Modified Grain method)
    Subcooled liquid VP: 6.37E-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):  37.46
       log Kow used: 4.22 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  77.486 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.40E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.061E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.22  (KowWin est)
  Log Kaw used:  -6.242  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.462
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2006
   Biowin2 (Non-Linear Model)     :   0.0041
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0565  (months      )
   Biowin4 (Primary Survey Model) :   2.8584  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0240
   Biowin6 (MITI Non-Linear Model):   0.0047
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.3981
 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):  0.00849 Pa (6.37E-005 mm Hg)
  Log Koa (Koawin est  ): 10.462
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000353 
       Octanol/air (Koa) model:  0.00711 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0126 
       Mackay model           :  0.0275 
       Octanol/air (Koa) model:  0.363 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 271.7366 E-12 cm3/molecule-sec
      Half-Life =     0.039 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    28.340 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    20.000000 E-17 cm3/molecule-sec
      Half-Life =     0.057 Days (at 7E11 mol/cm3)
      Half-Life =      1.375 Hrs
   Fraction sorbed to airborne particulates (phi): 0.02 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.818E+004
      Log Koc:  4.683 

 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 = 2.548 (BCF = 353)
       log Kow used: 4.22 (estimated)

 Volatilization from Water:
    Henry LC:  1.4E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.078E+004  hours   (2949 days)
    Half-Life from Model Lake : 7.723E+005  hours   (3.218E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              40.99  percent
    Total biodegradation:        0.41  percent
    Total sludge adsorption:    40.58  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       0.0125          0.56         1000       
   Water     12              1.44e+003    1000       
   Soil      81.9            2.88e+003    1000       
   Sediment  6.12            1.3e+004     0          
     Persistence Time: 1.87e+003 hr

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