ChemSpider 2D Image | 1-(Bicyclo[2.2.1]hept-5-en-2-ylmethyl)-4-(2-methylcyclohexyl)piperazine | C19H32N2

1-(Bicyclo[2.2.1]hept-5-en-2-ylmethyl)-4-(2-methylcyclohexyl)piperazine

  • Molecular FormulaC19H32N2
  • Average mass288.471 Da
  • Monoisotopic mass288.256561 Da
  • ChemSpider ID12554420

More details:

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

1-(Bicyclo[2.2.1]hept-5-en-2-ylmethyl)-4-(2-methylcyclohexyl)piperazin [German] [ACD/IUPAC Name]
1-(Bicyclo[2.2.1]hept-5-en-2-ylmethyl)-4-(2-methylcyclohexyl)piperazine [ACD/IUPAC Name]
1-(Bicyclo[2.2.1]hept-5-én-2-ylméthyl)-4-(2-méthylcyclohexyl)pipérazine [French] [ACD/IUPAC Name]
Piperazine, 1-(bicyclo[2.2.1]hept-5-en-2-ylmethyl)-4-(2-methylcyclohexyl)- [ACD/Index Name]
1-(5-bicyclo[2.2.1]hept-2-enylmethyl)-4-(2-methylcyclohexyl)piperazine
1005147-37-4 [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: 390.1±17.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 64.0±3.0 kJ/mol
Flash Point: 171.9±8.8 °C
Index of Refraction: 1.544
Molar Refractivity: 88.6±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.00
ACD/LogD (pH 5.5): 1.28
ACD/BCF (pH 5.5): 1.47
ACD/KOC (pH 5.5): 9.45
ACD/LogD (pH 7.4): 3.00
ACD/BCF (pH 7.4): 75.63
ACD/KOC (pH 7.4): 486.64
Polar Surface Area: 6 Å2
Polarizability: 35.1±0.5 10-24cm3
Surface Tension: 39.3±3.0 dyne/cm
Molar Volume: 280.8±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) =  4.75

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  363.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  128.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.82E-006  (Modified Grain method)
    Subcooled liquid VP: 6.32E-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):  12.91
       log Kow used: 4.75 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  125.75 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.18E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.711E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.75  (KowWin est)
  Log Kaw used:  -5.886  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.636
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1997
   Biowin2 (Non-Linear Model)     :   0.0039
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0521  (months      )
   Biowin4 (Primary Survey Model) :   2.8555  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0059
   Biowin6 (MITI Non-Linear Model):   0.0052
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.5171
 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):  0.00843 Pa (6.32E-005 mm Hg)
  Log Koa (Koawin est  ): 10.636
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000356 
       Octanol/air (Koa) model:  0.0106 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0127 
       Mackay model           :  0.0277 
       Octanol/air (Koa) model:  0.459 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 284.0684 E-12 cm3/molecule-sec
      Half-Life =     0.038 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    27.110 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): 0.0202 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.501E+004
      Log Koc:  4.653 

 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 = 2.954 (BCF = 900.2)
       log Kow used: 4.75 (estimated)

 Volatilization from Water:
    Henry LC:  3.18E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.127E+004  hours   (1303 days)
    Half-Life from Model Lake : 3.413E+005  hours   (1.422E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              68.23  percent
    Total biodegradation:        0.61  percent
    Total sludge adsorption:    67.62  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       0.0121          0.545        1000       
   Water     10.3            1.44e+003    1000       
   Soil      71.7            2.88e+003    1000       
   Sediment  18              1.3e+004     0          
     Persistence Time: 2.03e+003 hr

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