ChemSpider 2D Image | 1-(Bicyclo[2.2.1]hept-5-en-2-ylmethyl)-4-(3-chlorobenzyl)piperazine | C19H25ClN2

1-(Bicyclo[2.2.1]hept-5-en-2-ylmethyl)-4-(3-chlorobenzyl)piperazine

  • Molecular FormulaC19H25ClN2
  • Average mass316.868 Da
  • Monoisotopic mass316.170624 Da
  • ChemSpider ID2154306

More details:

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

1-(Bicyclo[2.2.1]hept-5-en-2-ylmethyl)-4-(3-chlorbenzyl)piperazin [German] [ACD/IUPAC Name]
1-(Bicyclo[2.2.1]hept-5-en-2-ylmethyl)-4-(3-chlorobenzyl)piperazine [ACD/IUPAC Name]
1-(Bicyclo[2.2.1]hept-5-én-2-ylméthyl)-4-(3-chlorobenzyl)pipérazine [French] [ACD/IUPAC Name]
Piperazine, 1-(bicyclo[2.2.1]hept-5-en-2-ylmethyl)-4-[(3-chlorophenyl)methyl]- [ACD/Index Name]
1-(5-bicyclo[2.2.1]hept-2-enylmethyl)-4-[(3-chlorophenyl)methyl]piperazine
472983-78-1 [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: 419.2±30.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 67.3±3.0 kJ/mol
    Flash Point: 207.3±24.6 °C
    Index of Refraction: 1.597
    Molar Refractivity: 92.3±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.58
    ACD/LogD (pH 5.5): 1.43
    ACD/BCF (pH 5.5): 2.48
    ACD/KOC (pH 5.5): 19.07
    ACD/LogD (pH 7.4): 3.02
    ACD/BCF (pH 7.4): 97.56
    ACD/KOC (pH 7.4): 749.65
    Polar Surface Area: 6 Å2
    Polarizability: 36.6±0.5 10-24cm3
    Surface Tension: 46.4±3.0 dyne/cm
    Molar Volume: 271.0±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) =  4.41

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  394.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  150.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.86E-007  (Modified Grain method)
    Subcooled liquid VP: 1.11E-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):  17.02
       log Kow used: 4.41 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  24.761 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.88E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.436E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.41  (KowWin est)
  Log Kaw used:  -7.492  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.902
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0037
   Biowin2 (Non-Linear Model)     :   0.0004
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7827  (months      )
   Biowin4 (Primary Survey Model) :   2.6492  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1994
   Biowin6 (MITI Non-Linear Model):   0.0013
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.8277
 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):  0.00148 Pa (1.11E-005 mm Hg)
  Log Koa (Koawin est  ): 11.902
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00203 
       Octanol/air (Koa) model:  0.196 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0682 
       Mackay model           :  0.14 
       Octanol/air (Koa) model:  0.94 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 260.1126 E-12 cm3/molecule-sec
      Half-Life =     0.041 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.607 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): 0.104 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.972E+005
      Log Koc:  5.599 

 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 = 2.696 (BCF = 497.1)
       log Kow used: 4.41 (estimated)

 Volatilization from Water:
    Henry LC:  7.88E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.323E+006  hours   (5.511E+004 days)
    Half-Life from Model Lake : 1.443E+007  hours   (6.012E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              51.22  percent
    Total biodegradation:        0.49  percent
    Total sludge adsorption:    50.73  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       0.00307         0.575        1000       
   Water     8.74            1.44e+003    1000       
   Soil      84.3            2.88e+003    1000       
   Sediment  6.99            1.3e+004     0          
     Persistence Time: 2.67e+003 hr

    Click to predict properties on the Chemicalize site


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